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Details of : 4-Hydroxy-2-methylacetophenone
Canonical Smiles : CC1=C(C=CC(=C1)O)C(=O)C
Inchi Key : IAMNVCJECQWBLZ-UHFFFAOYSA-N
IUPAC : 1-(4-hydroxy-2-methylphenyl)ethanone
Pubchem ID : 70133
Smiles : CC1=C(C=CC(=C1)O)C(=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.07
Volume : 162.698
Density : 0.922
nHA : 2
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 37.3
logS : -1.419
logP: 1.771
logD7.4 : 1.702
ABSORPTION
Caco-2 Permeability : -4.488
MDCK Permeability : 0.0000212772
Pgp-inhibitor : 0.001
Pgp-substrate : 0.1
HIA : 0.004
F20% : 0.012
F30% : 0.004
DISTRIBUTION
PPB : 0.742091
VD : 0.933
BBB Penetration : 0.649
Fu : 0.25898
METABOLISM
CYP 1A2 inhibitor : 0.955
CYP 1A2 substrate : 0.917
CYP 2C19 inhibitor : 0.701
CYP 2C19 substrate : 0.143
CYP 2C9 inhibitor : 0.196
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.404
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.256
CYP 3A4 substrate : 0.265
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MEDICINAL CHEMISTRY
QED : 0.621
SAscore : 1.808
Fsp : 0.222
MCE-18 : 7
NPscore : 0.428
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 : 0.025
H-HT : 0.061
DILI : 0.462
AMES Toxicity : 0.12
Rat Oral Acute Toxicity : 0.108
FDAMDD : 0.386
Skin Sensitization : 0.347
Carcinogencity : 0.556
Eye Corrosion : 0.932
Eye Irritation : 0.994
Respiratory Toxicity : 0.175
Bioconcentration Factor : 0.591
IGC50 : 3.012
LC50FM : 3.515
LC50DM : 4.308
NR-AR : 0.025
NR-AR-LBD: 0.004
NR-AhR : 0.143
NR-Aromatase : 0.006
NR-ER : 0.246
NR-ER-LBD : 0.08
NR-PPAR-gamma : 0.002
SR-ARE : 0.027
SR-ATAD5 : 0.024
SR-HSE : 0.02
SR-MMP : 0.19
SR-p53 : 0.028
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 : 11.676
t1/2 : 0.871
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