Canonical Smiles : CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
Inchi Key : MQIUGAXCHLFZKX-UHFFFAOYSA-N
IUPAC : dioctyl benzene-1,2-dicarboxylate
Pubchem ID : 8346
Smiles : CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.28
Volume : 437.082
Density : 0.893
nHA : 4
nHD : 0
nRot : 18
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 2.25
Stereo Centers : 0
TPSA : 52.6
logS : -7.075
logP: 7.988
logD7.4 : 4.366
ABSORPTION
Caco-2 Permeability : -4.843
MDCK Permeability : 0.0000169433
Pgp-inhibitor : 0.889
Pgp-substrate : 0.001
HIA : 0.001
F20% : 1
F30% : 0.998
DISTRIBUTION
PPB : 0.984569
VD : 2.03
BBB Penetration : 0.019
Fu : 0.0132877
METABOLISM
CYP 1A2 inhibitor : 0.213
CYP 1A2 substrate : 0.183
CYP 2C19 inhibitor : 0.579
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.151
CYP 2C9 substrate : 0.816
CYP 2D6 inhibitor : 0.491
CYP 2D6 substrate : 0.048
CYP 3A4 inhibitor : 0.418
CYP 3A4 substrate : 0.053
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MEDICINAL CHEMISTRY
QED : 0.232
SAscore : 1.954
Fsp : 0.667
MCE-18 : 7
NPscore : -0.078
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.254
H-HT : 0.002
DILI : 0.231
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.005
Skin Sensitization : 0.948
Carcinogencity : 0.237
Eye Corrosion : 0.032
Eye Irritation : 0.987
Respiratory Toxicity : 0.053
Bioconcentration Factor : 1.032
IGC50 : 5.729
LC50FM : 4.988
LC50DM : 5.419
NR-AR : 0.087
NR-AR-LBD: 0.004
NR-AhR : 0.071
NR-Aromatase : 0.171
NR-ER : 0.414
NR-ER-LBD : 0.196
NR-PPAR-gamma : 0.022
SR-ARE : 0.055
SR-ATAD5 : 0.091
SR-HSE : 0.563
SR-MMP : 0.128
SR-p53 : 0.02
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 : 7.99
t1/2 : 0.054
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