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Details of : Benzyl Alcohol
Canonical Smiles : C1=CC=C(C=C1)CO
Inchi Key : WVDDGKGOMKODPV-UHFFFAOYSA-N
IUPAC : phenylmethanol
Pubchem ID : 244
Smiles : OCc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 108.06
Volume : 121.953
Density : 0.886
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 20.23
logS : -0.668
logP: 1.128
logD7.4 : 1.114
ABSORPTION
Caco-2 Permeability : -4.244
MDCK Permeability : 0.0000338019
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.008
F20% : 0.806
F30% : 0.02
DISTRIBUTION
PPB : 0.51396
VD : 3.398
BBB Penetration : 0.886
Fu : 0.452253
METABOLISM
CYP 1A2 inhibitor : 0.69
CYP 1A2 substrate : 0.269
CYP 2C19 inhibitor : 0.159
CYP 2C19 substrate : 0.224
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.086
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.337
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.355
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 1.141
Fsp : 0.143
MCE-18 : 4
NPscore : 0.287
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.027
DILI : 0.197
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.01
Skin Sensitization : 0.479
Carcinogencity : 0.162
Eye Corrosion : 0.103
Eye Irritation : 0.994
Respiratory Toxicity : 0.031
Bioconcentration Factor : 0.705
IGC50 : 2.234
LC50FM : 2.937
LC50DM : 2.662
NR-AR : 0.016
NR-AR-LBD: 0.005
NR-AhR : 0.022
NR-Aromatase : 0.006
NR-ER : 0.136
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.01
SR-HSE : 0.007
SR-MMP : 0.009
SR-p53 : 0.004
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 : 9.037
t1/2 : 0.864
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