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Details of : Formononetin
Canonical Smiles : COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
Inchi Key : HKQYGTCOTHHOMP-UHFFFAOYSA-N
IUPAC : 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 5280378
Smiles : COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 268.07
Volume : 273.692
Density : 0.979
nHA : 4
nHD : 1
nRot : 2
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 59.67
logS : -3.566
logP: 3.233
logD7.4 : 2.841
ABSORPTION
Caco-2 Permeability : -4.647
MDCK Permeability : 0.000019497
Pgp-inhibitor : 0.003
Pgp-substrate : 0.97
HIA : 0.004
F20% : 0.006
F30% : 0.896
DISTRIBUTION
PPB : 0.972561
VD : 0.468
BBB Penetration : 0.107
Fu : 0.0206753
METABOLISM
CYP 1A2 inhibitor : 0.968
CYP 1A2 substrate : 0.857
CYP 2C19 inhibitor : 0.804
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.596
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.913
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.841
CYP 3A4 substrate : 0.265
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MEDICINAL CHEMISTRY
QED : 0.775
SAscore : 1.952
Fsp : 0.062
MCE-18 : 16
NPscore : 0.668
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 : 0.183
H-HT : 0.094
DILI : 0.696
AMES Toxicity : 0.161
Rat Oral Acute Toxicity : 0.25
FDAMDD : 0.309
Skin Sensitization : 0.712
Carcinogencity : 0.488
Eye Corrosion : 0.01
Eye Irritation : 0.96
Respiratory Toxicity : 0.332
Bioconcentration Factor : 1.814
IGC50 : 4.669
LC50FM : 5.799
LC50DM : 6.629
NR-AR : 0.584
NR-AR-LBD: 0.085
NR-AhR : 0.934
NR-Aromatase : 0.492
NR-ER : 0.971
NR-ER-LBD : 0.976
NR-PPAR-gamma : 0.026
SR-ARE : 0.931
SR-ATAD5 : 0.982
SR-HSE : 0.237
SR-MMP : 0.931
SR-p53 : 0.859
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.497
t1/2 : 0.547
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