Canonical Smiles : CC1=C(C=C(C=C1OC)CCC2=CC=CC=C2O)O
Inchi Key : JMBBQCITZQVIQJ-UHFFFAOYSA-N
IUPAC : 5-[2-(2-hydroxyphenyl)ethyl]-3-methoxy-2-methylphenol
Pubchem ID : 16680048
Smiles : CC1=C(C=C(C=C1OC)CCC2=CC=CC=C2O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 258.13
Volume : 278.731
Density : 0.926
nHA : 3
nHD : 2
nRot : 4
nRing : 2
Max Ring : 6
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0.333
Stereo Centers : 0
TPSA : 49.69
logS : -3.403
logP: 3.586
logD7.4 : 3.595
ABSORPTION
Caco-2 Permeability : -4.799
MDCK Permeability : 0.0000200103
Pgp-inhibitor : 0.093
Pgp-substrate : 0.014
HIA : 0.004
F20% : 0.937
F30% : 0.614
DISTRIBUTION
PPB : 0.977079
VD : 1.034
BBB Penetration : 0.169
Fu : 0.0171119
METABOLISM
CYP 1A2 inhibitor : 0.948
CYP 1A2 substrate : 0.958
CYP 2C19 inhibitor : 0.915
CYP 2C19 substrate : 0.213
CYP 2C9 inhibitor : 0.619
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.928
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.477
CYP 3A4 substrate : 0.391
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MEDICINAL CHEMISTRY
QED : 0.885
SAscore : 2.038
Fsp : 0.25
MCE-18 : 12
NPscore : 0.795
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.075
DILI : 0.032
AMES Toxicity : 0.099
Rat Oral Acute Toxicity : 0.107
FDAMDD : 0.262
Skin Sensitization : 0.929
Carcinogencity : 0.114
Eye Corrosion : 0.508
Eye Irritation : 0.978
Respiratory Toxicity : 0.109
Bioconcentration Factor : 1.652
IGC50 : 4.741
LC50FM : 4.705
LC50DM : 5.56
NR-AR : 0.081
NR-AR-LBD: 0.025
NR-AhR : 0.783
NR-Aromatase : 0.57
NR-ER : 0.592
NR-ER-LBD : 0.646
NR-PPAR-gamma : 0.326
SR-ARE : 0.594
SR-ATAD5 : 0.209
SR-HSE : 0.316
SR-MMP : 0.895
SR-p53 : 0.195
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.267
t1/2 : 0.881
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