Canonical Smiles : C1=CC=C(C=C1)O
Inchi Key : ISWSIDIOOBJBQZ-UHFFFAOYSA-N
IUPAC : Phenol
Pubchem ID : 996
Smiles : C1=CC=C(C=C1)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 94.04
Volume : 104.657
Density : 0.899
nHA : 1
nHD : 1
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 20.23
logS : -0.079
logP: 1.447
logD7.4 : 1.337
ABSORPTION
Caco-2 Permeability : -4.248
MDCK Permeability : 0.0000272631
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.008
F20% : 0.876
F30% : 0.305
DISTRIBUTION
PPB : 0.515472
VD : 2.509
BBB Penetration : 0.131
Fu : 0.30817
METABOLISM
CYP 1A2 inhibitor : 0.787
CYP 1A2 substrate : 0.308
CYP 2C19 inhibitor : 0.191
CYP 2C19 substrate : 0.516
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.418
CYP 2D6 inhibitor : 0.091
CYP 2D6 substrate : 0.508
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.232
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MEDICINAL CHEMISTRY
QED : 0.515
SAscore : 1.177
Fsp : 0
MCE-18 : 4
NPscore : 0.417
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.043
DILI : 0.051
AMES Toxicity : 0.056
Rat Oral Acute Toxicity : 0.852
FDAMDD : 0.016
Skin Sensitization : 0.801
Carcinogencity : 0.468
Eye Corrosion : 0.986
Eye Irritation : 0.995
Respiratory Toxicity : 0.527
Bioconcentration Factor : 0.878
IGC50 : 3.02
LC50FM : 3.573
LC50DM : 4.132
NR-AR : 0.017
NR-AR-LBD: 0.011
NR-AhR : 0.037
NR-Aromatase : 0.007
NR-ER : 0.516
NR-ER-LBD : 0.703
NR-PPAR-gamma : 0.002
SR-ARE : 0.034
SR-ATAD5 : 0.02
SR-HSE : 0.023
SR-MMP : 0.227
SR-p53 : 0.015
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 : 1
EXCRETION
CL : 14.317
t1/2 : 0.905
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