Canonical Smiles : Cc(=O)C1=Cc(=C(C(=C1)Oc)O)Oc
Inchi Key : Ojobtaogjiwagb-Uhfffaoysa-N
IUPAC : 1-(4-Hydroxy-3,5-Dimethoxyphenyl)Ethanone
Pubchem ID : 17198
Smiles : COc1cc(C(C)=O)cc(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.07
Volume : 197.575
Density : 0.992
nHA : 4
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 55.76
logS : -2.003
logP: 1.139
logD7.4 : 1.295
ABSORPTION
Caco-2 Permeability : -4.639
MDCK Permeability : 0.0000181059
Pgp-inhibitor : 0.011
Pgp-substrate : 0.004
HIA : 0.008
F20% : 0.006
F30% : 0.03
DISTRIBUTION
PPB : 0.788336
VD : 0.718
BBB Penetration : 0.622
Fu : 0.222809
METABOLISM
CYP 1A2 inhibitor : 0.9
CYP 1A2 substrate : 0.951
CYP 2C19 inhibitor : 0.16
CYP 2C19 substrate : 0.751
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.714
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.748
CYP 3A4 inhibitor : 0.044
CYP 3A4 substrate : 0.351
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MEDICINAL CHEMISTRY
QED : 0.746
SAscore : 1.786
Fsp : 0.3
MCE-18 : 8
NPscore : 0.473
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.064
DILI : 0.261
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.056
Skin Sensitization : 0.479
Carcinogencity : 0.04
Eye Corrosion : 0.85
Eye Irritation : 0.981
Respiratory Toxicity : 0.058
Bioconcentration Factor : 0.605
IGC50 : 2.682
LC50FM : 3.183
LC50DM : 4.029
NR-AR : 0.02
NR-AR-LBD: 0.015
NR-AhR : 0.251
NR-Aromatase : 0.176
NR-ER : 0.11
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.15
SR-ARE : 0.12
SR-ATAD5 : 0.318
SR-HSE : 0.165
SR-MMP : 0.111
SR-p53 : 0.551
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.465
t1/2 : 0.917
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