Canonical Smiles : C1=Cc(=Cc=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Inchi Key : Padqinqhpqkxnl-Lsdhhaiusa-N
IUPAC : (2R,3R)-3,5,7-Trihydroxy-2-(4-Hydroxyphenyl)-2,3-Dihydrochromen-4-One
Pubchem ID : 122850
Smiles : O=C1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.06
Volume : 276.613
Density : 1.041
nHA : 6
nHD : 4
nRot : 1
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 2
TPSA : 107.22
logS : -2.725
logP: 0.853
logD7.4 : 0.259
ABSORPTION
Caco-2 Permeability : -5.609
MDCK Permeability : 0.0000042196
Pgp-inhibitor : 0.005
Pgp-substrate : 0.021
HIA : 0.012
F20% : 0.715
F30% : 0.099
DISTRIBUTION
PPB : 0.826599
VD : 1.642
BBB Penetration : 0.029
Fu : 0.225477
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.096
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.075
CYP 2C9 inhibitor : 0.376
CYP 2C9 substrate : 0.963
CYP 2D6 inhibitor : 0.196
CYP 2D6 substrate : 0.469
CYP 3A4 inhibitor : 0.141
CYP 3A4 substrate : 0.305
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MEDICINAL CHEMISTRY
QED : 0.634
SAscore : 3.404
Fsp : 0.133
MCE-18 : 58.235
NPscore : 1.517
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.253
DILI : 0.94
AMES Toxicity : 0.154
Rat Oral Acute Toxicity : 0.341
FDAMDD : 0.201
Skin Sensitization : 0.896
Carcinogencity : 0.039
Eye Corrosion : 0.003
Eye Irritation : 0.876
Respiratory Toxicity : 0.367
Bioconcentration Factor : 0.539
IGC50 : 3.919
LC50FM : 5.608
LC50DM : 5.967
NR-AR : 0.003
NR-AR-LBD: 0.233
NR-AhR : 0.892
NR-Aromatase : 0.446
NR-ER : 0.615
NR-ER-LBD : 0.76
NR-PPAR-gamma : 0.305
SR-ARE : 0.503
SR-ATAD5 : 0.028
SR-HSE : 0.086
SR-MMP : 0.885
SR-p53 : 0.404
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.523
t1/2 : 0.767
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