Canonical Smiles : COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)OC)OC)OC
Inchi Key : NAMFTZBUZYVNST-UHFFFAOYSA-N
IUPAC : 2-(3,4-dimethoxyphenyl)-3,7-dimethoxychromen-4-one
Pubchem ID : 631171
Smiles : COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)OC)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.11
Volume : 343.16
Density : 0.997
nHA : 6
nHD : 0
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 0
TPSA : 67.13
logS : -4.875
logP: 3.389
logD7.4 : 3.132
ABSORPTION
Caco-2 Permeability : -4.651
MDCK Permeability : 0.0000539466
Pgp-inhibitor : 0.999
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.003
F30% : 0.019
DISTRIBUTION
PPB : 0.778132
VD : 0.854
BBB Penetration : 0.126
Fu : 0.163916
METABOLISM
CYP 1A2 inhibitor : 0.699
CYP 1A2 substrate : 0.973
CYP 2C19 inhibitor : 0.806
CYP 2C19 substrate : 0.837
CYP 2C9 inhibitor : 0.711
CYP 2C9 substrate : 0.921
CYP 2D6 inhibitor : 0.14
CYP 2D6 substrate : 0.941
CYP 3A4 inhibitor : 0.84
CYP 3A4 substrate : 0.644
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MEDICINAL CHEMISTRY
QED : 0.707
SAscore : 2.038
Fsp : 0.211
MCE-18 : 18
NPscore : 0.432
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.079
H-HT : 0.172
DILI : 0.956
AMES Toxicity : 0.501
Rat Oral Acute Toxicity : 0.114
FDAMDD : 0.063
Skin Sensitization : 0.101
Carcinogencity : 0.08
Eye Corrosion : 0.003
Eye Irritation : 0.063
Respiratory Toxicity : 0.106
Bioconcentration Factor : 2.147
IGC50 : 4.466
LC50FM : 6.26
LC50DM : 6.573
NR-AR : 0.115
NR-AR-LBD: 0.041
NR-AhR : 0.846
NR-Aromatase : 0.854
NR-ER : 0.1
NR-ER-LBD : 0.143
NR-PPAR-gamma : 0.01
SR-ARE : 0.821
SR-ATAD5 : 0.826
SR-HSE : 0.015
SR-MMP : 0.387
SR-p53 : 0.855
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.865
t1/2 : 0.483
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