Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E09IIR)
DIG Name
Diisopropyl adipate
Synonyms    Click to Show/Hide the Synonyms of This DIG
DIISOPROPYL ADIPATE; 6938-94-9; Adipic acid diisopropyl ester; Isopropyl adipate; Prodipate; Standamul DIPA; Hexanedioic acid, bis(1-methylethyl) ester; Ceraphyl 230; Wickenol 116; Adipic acid, diisopropyl ester; beta dia; dipropan-2-yl hexanedioate; Schercemol DIA; Crodamol DA; Tegester 504-D; Iso-adipate 2/043700; 1,6-bis(propan-2-yl) hexanedioate; UNII-P7E6YFV72X; NSC 56587; bis(1-methylethyl) hexanedioate; P7E6YFV72X; CHEBI:34711; Hexanedioic acid, 1,6-bis(1-methylethyl) ester; Diisopropyl adipat; EINECS 230-072-0; BRN 1785346; Diisopropyl adipat [IUPAC]; Bis(1-methylethyl)hexanedioate; AI3-06066; Diisopropyl ester; Unimate DIPA; .beta. dia; MFCD00026391; Di-iso-propyl adipate; Adipic acid diisopropyl; Diisopropyl hexanedioate #; DSSTox_CID_7641; EC 230-072-0; ACMC-1B87I; DSSTox_RID_78539; DSSTox_GSID_27641; SCHEMBL15391; BIDD:ER0603; CHEMBL3184058; DTXSID5027641; WLN: 1Y1&OV4VOY1&1; NSC56587; ZINC1687490; Tox21_200462; ANW-35661; LMFA07010790; NSC-56587; STL453777; AKOS015839638; MCULE-3006177164; NCGC00248634-01; NCGC00258016-01; O961; CAS-6938-94-9; hexanedioic acid bis-(1-methylethyl) ester; A0654; FT-0624994; C14523; W-104631; Q21705003; Z1137991589
DIG Function
Emollient
PubChem CID
23368
Formula
C12H22O4
Canonical SMILES
CC(C)OC(=O)CCCCC(=O)OC(C)C
InChI
1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
InChIKey
ZDQWESQEGGJUCH-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
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3D MOL 2D MOL
Physicochemical Properties Molecular Weight 230.3 Topological Polar Surface Area 52.6
XlogP 2.2 Complexity 197
Heavy Atom Count 16 Rotatable Bond Count 9
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Cholesterol 25-hydroxylase (CYP1A2) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 110000 nM (estimated based on the structural similarity with CHEMBL365740 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.818181818
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP1A2_HUMAN
References
1 Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors. J Med Chem. 2005 Jun 2; 48(11):3808-15.

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