Canonical Smiles : CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
Inchi Key : IJFPVINAQGWBRJ-UHFFFAOYSA-N
IUPAC : bis(6-methylheptyl) benzene-1,2-dicarboxylate
Pubchem ID : 33934
Smiles : CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.28
Volume : 437.082
Density : 0.893
nHA : 4
nHD : 0
nRot : 16
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 2
Stereo Centers : 0
TPSA : 52.6
logS : -7.04
logP: 7.494
logD7.4 : 5.345
ABSORPTION
Caco-2 Permeability : -4.655
MDCK Permeability : 0.0000182636
Pgp-inhibitor : 0.968
Pgp-substrate : 0
HIA : 0.001
F20% : 0.988
F30% : 0.956
DISTRIBUTION
PPB : 0.976289
VD : 1.445
BBB Penetration : 0.013
Fu : 0.0156587
METABOLISM
CYP 1A2 inhibitor : 0.134
CYP 1A2 substrate : 0.178
CYP 2C19 inhibitor : 0.699
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.36
CYP 2C9 substrate : 0.878
CYP 2D6 inhibitor : 0.116
CYP 2D6 substrate : 0.022
CYP 3A4 inhibitor : 0.254
CYP 3A4 substrate : 0.088
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MEDICINAL CHEMISTRY
QED : 0.271
SAscore : 2.089
Fsp : 0.667
MCE-18 : 9
NPscore : 0.027
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.18
H-HT : 0.003
DILI : 0.367
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.004
Skin Sensitization : 0.933
Carcinogencity : 0.334
Eye Corrosion : 0.02
Eye Irritation : 0.98
Respiratory Toxicity : 0.052
Bioconcentration Factor : 1.159
IGC50 : 5.497
LC50FM : 5.652
LC50DM : 5.159
NR-AR : 0.032
NR-AR-LBD: 0.003
NR-AhR : 0.078
NR-Aromatase : 0.061
NR-ER : 0.423
NR-ER-LBD : 0.273
NR-PPAR-gamma : 0.005
SR-ARE : 0.03
SR-ATAD5 : 0.005
SR-HSE : 0.607
SR-MMP : 0.119
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.241
t1/2 : 0.044
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