Canonical Smiles : CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)C)O
Inchi Key : HAIHGFWQOPJMPV-ZDUSSCGKSA-N
IUPAC : (2S)-5,7-dihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydrochromen-4-one
Pubchem ID : 180550
Smiles : Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccccc1)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.1
Volume : 293.625
Density : 0.968
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 1
TPSA : 66.76
logS : -3.796
logP: 3.82
logD7.4 : 2.625
ABSORPTION
Caco-2 Permeability : -4.853
MDCK Permeability : 0.0000160575
Pgp-inhibitor : 0.014
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.001
F30% : 0.003
DISTRIBUTION
PPB : 0.984939
VD : 0.305
BBB Penetration : 0.18
Fu : 0.010908
METABOLISM
CYP 1A2 inhibitor : 0.47
CYP 1A2 substrate : 0.804
CYP 2C19 inhibitor : 0.824
CYP 2C19 substrate : 0.659
CYP 2C9 inhibitor : 0.86
CYP 2C9 substrate : 0.902
CYP 2D6 inhibitor : 0.497
CYP 2D6 substrate : 0.372
CYP 3A4 inhibitor : 0.44
CYP 3A4 substrate : 0.3
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MEDICINAL CHEMISTRY
QED : 0.842
SAscore : 2.892
Fsp : 0.235
MCE-18 : 57.429
NPscore : 1.743
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.22
DILI : 0.83
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.879
FDAMDD : 0.51
Skin Sensitization : 0.935
Carcinogencity : 0.372
Eye Corrosion : 0.003
Eye Irritation : 0.903
Respiratory Toxicity : 0.434
Bioconcentration Factor : 1.212
IGC50 : 4.722
LC50FM : 6.154
LC50DM : 6.605
NR-AR : 0.005
NR-AR-LBD: 0.071
NR-AhR : 0.922
NR-Aromatase : 0.448
NR-ER : 0.459
NR-ER-LBD : 0.177
NR-PPAR-gamma : 0.883
SR-ARE : 0.752
SR-ATAD5 : 0.474
SR-HSE : 0.67
SR-MMP : 0.939
SR-p53 : 0.901
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.062
t1/2 : 0.22
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