Canonical Smiles : COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)OC)OC
Inchi Key : UKWLNMIPRJLYGH-UHFFFAOYSA-N
IUPAC : 3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
Pubchem ID : 628528
Smiles : COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.1
Volume : 317.074
Density : 0.984
nHA : 5
nHD : 0
nRot : 4
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 57.9
logS : -4.524
logP: 3.227
logD7.4 : 2.898
ABSORPTION
Caco-2 Permeability : -4.689
MDCK Permeability : 0.0000552789
Pgp-inhibitor : 0.909
Pgp-substrate : 0.363
HIA : 0.004
F20% : 0.005
F30% : 0.235
DISTRIBUTION
PPB : 0.861717
VD : 0.566
BBB Penetration : 0.173
Fu : 0.0814233
METABOLISM
CYP 1A2 inhibitor : 0.86
CYP 1A2 substrate : 0.961
CYP 2C19 inhibitor : 0.781
CYP 2C19 substrate : 0.314
CYP 2C9 inhibitor : 0.652
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.626
CYP 2D6 substrate : 0.945
CYP 3A4 inhibitor : 0.83
CYP 3A4 substrate : 0.548
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MEDICINAL CHEMISTRY
QED : 0.738
SAscore : 1.959
Fsp : 0.167
MCE-18 : 17
NPscore : 0.325
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 : 0.171
H-HT : 0.166
DILI : 0.897
AMES Toxicity : 0.266
Rat Oral Acute Toxicity : 0.241
FDAMDD : 0.235
Skin Sensitization : 0.664
Carcinogencity : 0.201
Eye Corrosion : 0.005
Eye Irritation : 0.443
Respiratory Toxicity : 0.394
Bioconcentration Factor : 2.852
IGC50 : 4.5
LC50FM : 6.146
LC50DM : 6.823
NR-AR : 0.211
NR-AR-LBD: 0.029
NR-AhR : 0.914
NR-Aromatase : 0.634
NR-ER : 0.723
NR-ER-LBD : 0.672
NR-PPAR-gamma : 0.005
SR-ARE : 0.863
SR-ATAD5 : 0.865
SR-HSE : 0.051
SR-MMP : 0.5
SR-p53 : 0.838
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 : 5.849
t1/2 : 0.469
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