Canonical Smiles : C1=Cc=C(C=C1)C2=Cc(=O)C3=C(C=C(C=C3O2)O)O
Inchi Key : Rtixkcrffjgdfg-Uhfffaoysa-N
IUPAC : 5,7-Dihydroxy-2-Phenylchromen-4-One
Pubchem ID : 5281607
Smiles : O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 254.06
Volume : 256.396
Density : 0.991
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 70.67
logS : -3.506
logP: 3.58
logD7.4 : 2.947
ABSORPTION
Caco-2 Permeability : -4.874
MDCK Permeability : 0.0000133293
Pgp-inhibitor : 0.003
Pgp-substrate : 0.869
HIA : 0.012
F20% : 0.993
F30% : 0.999
DISTRIBUTION
PPB : 0.980277
VD : 0.493
BBB Penetration : 0.02
Fu : 0.0277637
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.262
CYP 2C19 inhibitor : 0.736
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.711
CYP 2C9 substrate : 0.922
CYP 2D6 inhibitor : 0.868
CYP 2D6 substrate : 0.61
CYP 3A4 inhibitor : 0.619
CYP 3A4 substrate : 0.117
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MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 2.096
Fsp : 0
MCE-18 : 16
NPscore : 1.226
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.079
DILI : 0.869
AMES Toxicity : 0.559
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.424
Skin Sensitization : 0.926
Carcinogencity : 0.317
Eye Corrosion : 0.016
Eye Irritation : 0.948
Respiratory Toxicity : 0.513
Bioconcentration Factor : 1.01
IGC50 : 4.348
LC50FM : 5.066
LC50DM : 5.22
NR-AR : 0.013
NR-AR-LBD: 0.077
NR-AhR : 0.973
NR-Aromatase : 0.876
NR-ER : 0.924
NR-ER-LBD : 0.958
NR-PPAR-gamma : 0.945
SR-ARE : 0.925
SR-ATAD5 : 0.846
SR-HSE : 0.754
SR-MMP : 0.944
SR-p53 : 0.9
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.131
t1/2 : 0.787
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