Canonical Smiles : Coc1=C(C=Cc(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)Oc)O)O)O
Inchi Key : Xwidinokcrfvhq-Uhfffaoysa-N
IUPAC : 3,5,7-Trihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-6-Methoxychromen-4-One
Pubchem ID : 5321435
Smiles : COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.07
Volume : 326.149
Density : 1.061
nHA : 8
nHD : 4
nRot : 3
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 129.59
logS : -3.757
logP: 2.414
logD7.4 : 2.006
ABSORPTION
Caco-2 Permeability : -5.139
MDCK Permeability : 0.0000108192
Pgp-inhibitor : 0.985
Pgp-substrate : 0.004
HIA : 0.055
F20% : 0.006
F30% : 0.053
DISTRIBUTION
PPB : 0.935201
VD : 0.638
BBB Penetration : 0.002
Fu : 0.148796
METABOLISM
CYP 1A2 inhibitor : 0.895
CYP 1A2 substrate : 0.932
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.695
CYP 2C9 substrate : 0.67
CYP 2D6 inhibitor : 0.295
CYP 2D6 substrate : 0.234
CYP 3A4 inhibitor : 0.332
CYP 3A4 substrate : 0.112
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MEDICINAL CHEMISTRY
QED : 0.568
SAscore : 2.585
Fsp : 0.118
MCE-18 : 20
NPscore : 1.543
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.103
H-HT : 0.053
DILI : 0.979
AMES Toxicity : 0.538
Rat Oral Acute Toxicity : 0.091
FDAMDD : 0.148
Skin Sensitization : 0.774
Carcinogencity : 0.042
Eye Corrosion : 0.004
Eye Irritation : 0.907
Respiratory Toxicity : 0.101
Bioconcentration Factor : 1.161
IGC50 : 4.02
LC50FM : 4.844
LC50DM : 6.013
NR-AR : 0.014
NR-AR-LBD: 0.156
NR-AhR : 0.949
NR-Aromatase : 0.882
NR-ER : 0.739
NR-ER-LBD : 0.81
NR-PPAR-gamma : 0.965
SR-ARE : 0.805
SR-ATAD5 : 0.785
SR-HSE : 0.579
SR-MMP : 0.938
SR-p53 : 0.949
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.381
t1/2 : 0.9
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