Canonical Smiles : CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Inchi Key : IISBACLAFKSPIT-UHFFFAOYSA-N
IUPAC : 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
Pubchem ID : 6623
Smiles : CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.12
Volume : 252.645
Density : 0.903
nHA : 2
nHD : 2
nRot : 2
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 40.46
logS : -3.277
logP: 3.487
logD7.4 : 3.617
ABSORPTION
Caco-2 Permeability : -4.742
MDCK Permeability : 0.0000201932
Pgp-inhibitor : 0.479
Pgp-substrate : 0.98
HIA : 0.004
F20% : 0.808
F30% : 0.468
DISTRIBUTION
PPB : 0.968587
VD : 1.56
BBB Penetration : 0.075
Fu : 0.0226801
METABOLISM
CYP 1A2 inhibitor : 0.821
CYP 1A2 substrate : 0.34
CYP 2C19 inhibitor : 0.952
CYP 2C19 substrate : 0.168
CYP 2C9 inhibitor : 0.712
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.842
CYP 2D6 substrate : 0.736
CYP 3A4 inhibitor : 0.683
CYP 3A4 substrate : 0.648
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MEDICINAL CHEMISTRY
QED : 0.826
SAscore : 1.83
Fsp : 0.2
MCE-18 : 13
NPscore : 0.069
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 : 0.052
H-HT : 0.023
DILI : 0.025
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.543
FDAMDD : 0.117
Skin Sensitization : 0.942
Carcinogencity : 0.251
Eye Corrosion : 0.967
Eye Irritation : 0.989
Respiratory Toxicity : 0.232
Bioconcentration Factor : 1.46
IGC50 : 4.689
LC50FM : 4.769
LC50DM : 4.955
NR-AR : 0.015
NR-AR-LBD: 0.009
NR-AhR : 0.045
NR-Aromatase : 0.269
NR-ER : 0.972
NR-ER-LBD : 0.993
NR-PPAR-gamma : 0.004
SR-ARE : 0.887
SR-ATAD5 : 0.059
SR-HSE : 0.853
SR-MMP : 0.976
SR-p53 : 0.879
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 : 11.466
t1/2 : 0.644
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