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Details of : 2-Phenylethanol
Canonical Smiles : C1=Cc=C(C=C1)Cco
Inchi Key : Wrmnzczemhiocp-Uhfffaoysa-N
IUPAC : 2-Phenylethanol
Pubchem ID : 6054
Smiles : OCCc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 122.07
Volume : 139.249
Density : 0.877
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 20.23
logS : -1.196
logP: 1.372
logD7.4 : 1.406
ABSORPTION
Caco-2 Permeability : -4.168
MDCK Permeability : 0.0000262163
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.011
F20% : 0.962
F30% : 0.931
DISTRIBUTION
PPB : 0.531251
VD : 4.266
BBB Penetration : 0.966
Fu : 0.372892
METABOLISM
CYP 1A2 inhibitor : 0.829
CYP 1A2 substrate : 0.534
CYP 2C19 inhibitor : 0.248
CYP 2C19 substrate : 0.136
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.181
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.224
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.363
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MEDICINAL CHEMISTRY
QED : 0.625
SAscore : 1.273
Fsp : 0.25
MCE-18 : 4
NPscore : 0.268
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 : 0.046
H-HT : 0.061
DILI : 0.049
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.018
Skin Sensitization : 0.628
Carcinogencity : 0.303
Eye Corrosion : 0.936
Eye Irritation : 0.994
Respiratory Toxicity : 0.025
Bioconcentration Factor : 0.773
IGC50 : 2.522
LC50FM : 2.898
LC50DM : 3.274
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.009
NR-ER : 0.135
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.003
SR-ARE : 0.028
SR-ATAD5 : 0.009
SR-HSE : 0.009
SR-MMP : 0.012
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 2
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 : 10.085
t1/2 : 0.826
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