Canonical Smiles : COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Inchi Key : IZQSVPBOUDKVDZ-UHFFFAOYSA-N
IUPAC : 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Pubchem ID : 5281654
Smiles : COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 316.06
Volume : 300.063
Density : 1.053
nHA : 7
nHD : 4
nRot : 2
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 120.36
logS : -3.748
logP: 2.541
logD7.4 : 2.262
ABSORPTION
Caco-2 Permeability : -5.056
MDCK Permeability : 0.00000945263
Pgp-inhibitor : 0.008
Pgp-substrate : 0.042
HIA : 0.024
F20% : 0.03
F30% : 0.978
DISTRIBUTION
PPB : 0.962347
VD : 0.647
BBB Penetration : 0.005
Fu : 0.0851463
METABOLISM
CYP 1A2 inhibitor : 0.96
CYP 1A2 substrate : 0.736
CYP 2C19 inhibitor : 0.111
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.657
CYP 2C9 substrate : 0.827
CYP 2D6 inhibitor : 0.585
CYP 2D6 substrate : 0.304
CYP 3A4 inhibitor : 0.52
CYP 3A4 substrate : 0.086
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 2.453
Fsp : 0.062
MCE-18 : 19
NPscore : 1.566
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 : 0.061
H-HT : 0.064
DILI : 0.978
AMES Toxicity : 0.596
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.462
Skin Sensitization : 0.774
Carcinogencity : 0.047
Eye Corrosion : 0.007
Eye Irritation : 0.919
Respiratory Toxicity : 0.121
Bioconcentration Factor : 1.077
IGC50 : 4.28
LC50FM : 5.158
LC50DM : 5.482
NR-AR : 0.012
NR-AR-LBD: 0.169
NR-AhR : 0.963
NR-Aromatase : 0.903
NR-ER : 0.881
NR-ER-LBD : 0.951
NR-PPAR-gamma : 0.963
SR-ARE : 0.827
SR-ATAD5 : 0.668
SR-HSE : 0.509
SR-MMP : 0.951
SR-p53 : 0.911
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 : 6.991
t1/2 : 0.922
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