Canonical Smiles : CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O
Inchi Key : INBPQAJYHSJVRY-ZDUSSCGKSA-N
IUPAC : (2S)-5,7-dihydroxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one
Pubchem ID : 442520
Smiles : CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.09
Volume : 276.329
Density : 0.977
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 : -3.649
logP: 3.361
logD7.4 : 2.823
ABSORPTION
Caco-2 Permeability : -4.804
MDCK Permeability : 0.000014417
Pgp-inhibitor : 0.01
Pgp-substrate : 0
HIA : 0.006
F20% : 0.004
F30% : 0.847
DISTRIBUTION
PPB : 0.972897
VD : 0.392
BBB Penetration : 0.138
Fu : 0.0131526
METABOLISM
CYP 1A2 inhibitor : 0.835
CYP 1A2 substrate : 0.696
CYP 2C19 inhibitor : 0.863
CYP 2C19 substrate : 0.214
CYP 2C9 inhibitor : 0.878
CYP 2C9 substrate : 0.914
CYP 2D6 inhibitor : 0.804
CYP 2D6 substrate : 0.523
CYP 3A4 inhibitor : 0.555
CYP 3A4 substrate : 0.225
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MEDICINAL CHEMISTRY
QED : 0.835
SAscore : 2.805
Fsp : 0.188
MCE-18 : 54.579
NPscore : 1.74
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 : 0.024
H-HT : 0.108
DILI : 0.862
AMES Toxicity : 0.152
Rat Oral Acute Toxicity : 0.818
FDAMDD : 0.195
Skin Sensitization : 0.867
Carcinogencity : 0.46
Eye Corrosion : 0.004
Eye Irritation : 0.931
Respiratory Toxicity : 0.663
Bioconcentration Factor : 1.095
IGC50 : 4.931
LC50FM : 6.237
LC50DM : 6.379
NR-AR : 0.005
NR-AR-LBD: 0.125
NR-AhR : 0.923
NR-Aromatase : 0.131
NR-ER : 0.438
NR-ER-LBD : 0.285
NR-PPAR-gamma : 0.955
SR-ARE : 0.781
SR-ATAD5 : 0.516
SR-HSE : 0.789
SR-MMP : 0.925
SR-p53 : 0.839
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 : 11.682
t1/2 : 0.382
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