Canonical Smiles : CC1=CC(=C(C(=C1O)C)O)C(=O)C
Inchi Key : AMZNYVFIWCPUAY-UHFFFAOYSA-N
IUPAC : 1-(2,4-dihydroxy-3,5-dimethylphenyl)ethanone
Pubchem ID : 3083634
Smiles : CC(=O)c1cc(C)c(O)c(C)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.08
Volume : 188.785
Density : 0.954
nHA : 3
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 57.53
logS : -1.821
logP: 2.244
logD7.4 : 1.302
ABSORPTION
Caco-2 Permeability : -4.709
MDCK Permeability : 0.000015294
Pgp-inhibitor : 0.002
Pgp-substrate : 0.007
HIA : 0.007
F20% : 0.186
F30% : 0.003
DISTRIBUTION
PPB : 0.944762
VD : 0.585
BBB Penetration : 0.141
Fu : 0.0459332
METABOLISM
CYP 1A2 inhibitor : 0.795
CYP 1A2 substrate : 0.941
CYP 2C19 inhibitor : 0.145
CYP 2C19 substrate : 0.371
CYP 2C9 inhibitor : 0.156
CYP 2C9 substrate : 0.429
CYP 2D6 inhibitor : 0.101
CYP 2D6 substrate : 0.35
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.649
SAscore : 2.249
Fsp : 0.3
MCE-18 : 9
NPscore : 0.572
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.174
DILI : 0.155
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.231
FDAMDD : 0.628
Skin Sensitization : 0.904
Carcinogencity : 0.385
Eye Corrosion : 0.482
Eye Irritation : 0.936
Respiratory Toxicity : 0.149
Bioconcentration Factor : 0.605
IGC50 : 3.622
LC50FM : 3.839
LC50DM : 5.062
NR-AR : 0.014
NR-AR-LBD: 0.006
NR-AhR : 0.217
NR-Aromatase : 0.092
NR-ER : 0.265
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.684
SR-ARE : 0.32
SR-ATAD5 : 0.036
SR-HSE : 0.6
SR-MMP : 0.551
SR-p53 : 0.758
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.716
t1/2 : 0.868
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