Canonical Smiles : CC(=O)C1=CC(=C(C=C1)OC)OC
Inchi Key : IQZLUWLMQNGTIW-UHFFFAOYSA-N
IUPAC : 1-(3,4-dimethoxyphenyl)ethanone
Pubchem ID : 14328
Smiles : CC(=O)C1=CC(=C(C=C1)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.08
Volume : 188.785
Density : 0.954
nHA : 3
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 35.53
logS : -2.081
logP: 1.497
logD7.4 : 1.415
ABSORPTION
Caco-2 Permeability : -4.507
MDCK Permeability : 0.0000297926
Pgp-inhibitor : 0.038
Pgp-substrate : 0.005
HIA : 0.003
F20% : 0.005
F30% : 0.101
DISTRIBUTION
PPB : 0.643704
VD : 0.85
BBB Penetration : 0.893
Fu : 0.300552
METABOLISM
CYP 1A2 inhibitor : 0.966
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.677
CYP 2C19 substrate : 0.845
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.829
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.895
CYP 3A4 inhibitor : 0.07
CYP 3A4 substrate : 0.448
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MEDICINAL CHEMISTRY
QED : 0.666
SAscore : 1.381
Fsp : 0.3
MCE-18 : 7
NPscore : -0.243
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 : 0.086
H-HT : 0.076
DILI : 0.541
AMES Toxicity : 0.05
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.031
Skin Sensitization : 0.261
Carcinogencity : 0.25
Eye Corrosion : 0.548
Eye Irritation : 0.977
Respiratory Toxicity : 0.05
Bioconcentration Factor : 0.602
IGC50 : 2.651
LC50FM : 3.5
LC50DM : 4.001
NR-AR : 0.052
NR-AR-LBD: 0.007
NR-AhR : 0.022
NR-Aromatase : 0.028
NR-ER : 0.07
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.002
SR-ARE : 0.04
SR-ATAD5 : 0.043
SR-HSE : 0.01
SR-MMP : 0.012
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.684
t1/2 : 0.879
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