Canonical Smiles : C1=Cc(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O)O
Inchi Key : Rhtzdforbkrgqu-Uhfffaoysa-N
IUPAC : 2-(3,4-Dihydroxyphenyl)-3,7,8-Trihydroxychromen-4-One
Pubchem ID : 15560442
Smiles : O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.04
Volume : 282.767
Density : 1.068
nHA : 7
nHD : 5
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 131.36
logS : -3.82
logP: 1.852
logD7.4 : 1.059
ABSORPTION
Caco-2 Permeability : -5.341
MDCK Permeability : 0.00000903994
Pgp-inhibitor : 0.009
Pgp-substrate : 0.001
HIA : 0.016
F20% : 0.486
F30% : 0.984
DISTRIBUTION
PPB : 0.963563
VD : 0.573
BBB Penetration : 0.004
Fu : 0.0831296
METABOLISM
CYP 1A2 inhibitor : 0.881
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.548
CYP 2C9 substrate : 0.276
CYP 2D6 inhibitor : 0.101
CYP 2D6 substrate : 0.174
CYP 3A4 inhibitor : 0.147
CYP 3A4 substrate : 0.044
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MEDICINAL CHEMISTRY
QED : 0.434
SAscore : 2.56
Fsp : 0
MCE-18 : 19
NPscore : 1.338
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.196
DILI : 0.988
AMES Toxicity : 0.84
Rat Oral Acute Toxicity : 0.108
FDAMDD : 0.101
Skin Sensitization : 0.933
Carcinogencity : 0.192
Eye Corrosion : 0.003
Eye Irritation : 0.922
Respiratory Toxicity : 0.054
Bioconcentration Factor : 1.056
IGC50 : 4.223
LC50FM : 5.184
LC50DM : 5.275
NR-AR : 0.011
NR-AR-LBD: 0.178
NR-AhR : 0.933
NR-Aromatase : 0.935
NR-ER : 0.83
NR-ER-LBD : 0.96
NR-PPAR-gamma : 0.964
SR-ARE : 0.783
SR-ATAD5 : 0.433
SR-HSE : 0.713
SR-MMP : 0.946
SR-p53 : 0.841
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.954
t1/2 : 0.935
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