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Details of : O-Phenylphenol
Canonical Smiles : C1=CC=C(C=C1)C2=CC=CC=C2O
Inchi Key : LLEMOWNGBBNAJR-UHFFFAOYSA-N
IUPAC : 2-phenylphenol
Pubchem ID : 7017
Smiles : C1=CC=C(C=C1)C2=CC=CC=C2O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.07
Volume : 191.967
Density : 0.886
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 20.23
logS : -2.777
logP: 3.406
logD7.4 : 3.322
ABSORPTION
Caco-2 Permeability : -4.407
MDCK Permeability : 0.0000231735
Pgp-inhibitor : 0.004
Pgp-substrate : 0.033
HIA : 0.005
F20% : 0.995
F30% : 0.493
DISTRIBUTION
PPB : 0.969579
VD : 0.854
BBB Penetration : 0.538
Fu : 0.0336738
METABOLISM
CYP 1A2 inhibitor : 0.988
CYP 1A2 substrate : 0.306
CYP 2C19 inhibitor : 0.835
CYP 2C19 substrate : 0.075
CYP 2C9 inhibitor : 0.357
CYP 2C9 substrate : 0.49
CYP 2D6 inhibitor : 0.377
CYP 2D6 substrate : 0.681
CYP 3A4 inhibitor : 0.064
CYP 3A4 substrate : 0.231
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MEDICINAL CHEMISTRY
QED : 0.697
SAscore : 1.315
Fsp : 0
MCE-18 : 9
NPscore : 0.245
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.028
DILI : 0.35
AMES Toxicity : 0.357
Rat Oral Acute Toxicity : 0.206
FDAMDD : 0.024
Skin Sensitization : 0.688
Carcinogencity : 0.683
Eye Corrosion : 0.673
Eye Irritation : 0.991
Respiratory Toxicity : 0.184
Bioconcentration Factor : 1.567
IGC50 : 4.253
LC50FM : 4.633
LC50DM : 5.135
NR-AR : 0.255
NR-AR-LBD: 0.037
NR-AhR : 0.65
NR-Aromatase : 0.059
NR-ER : 0.829
NR-ER-LBD : 0.89
NR-PPAR-gamma : 0.465
SR-ARE : 0.734
SR-ATAD5 : 0.495
SR-HSE : 0.173
SR-MMP : 0.734
SR-p53 : 0.111
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 : 10.073
t1/2 : 0.674
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