Canonical Smiles : C1=Cc=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Inchi Key : Vccrnzqbsjxyjd-Uhfffaoysa-N
IUPAC : 3,5,7-Trihydroxy-2-Phenylchromen-4-One
Pubchem ID : 5281616
Smiles : O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.05
Volume : 265.186
Density : 1.018
nHA : 5
nHD : 3
nRot : 1
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 90.9
logS : -3.491
logP: 3.26
logD7.4 : 2.497
ABSORPTION
Caco-2 Permeability : -4.954
MDCK Permeability : 0.000012126
Pgp-inhibitor : 0.008
Pgp-substrate : 0.006
HIA : 0.007
F20% : 0.205
F30% : 0.989
DISTRIBUTION
PPB : 0.985925
VD : 0.482
BBB Penetration : 0.02
Fu : 0.0287821
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.3
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.722
CYP 2C9 substrate : 0.811
CYP 2D6 inhibitor : 0.764
CYP 2D6 substrate : 0.232
CYP 3A4 inhibitor : 0.515
CYP 3A4 substrate : 0.089
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MEDICINAL CHEMISTRY
QED : 0.632
SAscore : 2.225
Fsp : 0
MCE-18 : 17
NPscore : 1.429
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.109
DILI : 0.978
AMES Toxicity : 0.652
Rat Oral Acute Toxicity : 0.242
FDAMDD : 0.083
Skin Sensitization : 0.837
Carcinogencity : 0.102
Eye Corrosion : 0.013
Eye Irritation : 0.927
Respiratory Toxicity : 0.179
Bioconcentration Factor : 1.026
IGC50 : 4.158
LC50FM : 5.098
LC50DM : 5.075
NR-AR : 0.008
NR-AR-LBD: 0.13
NR-AhR : 0.962
NR-Aromatase : 0.924
NR-ER : 0.865
NR-ER-LBD : 0.907
NR-PPAR-gamma : 0.97
SR-ARE : 0.876
SR-ATAD5 : 0.672
SR-HSE : 0.331
SR-MMP : 0.934
SR-p53 : 0.915
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.435
t1/2 : 0.881
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