Canonical Smiles : C1C(Oc2=Cc(=Cc(=C2C1=O)O)O)C3=Cc(=C(C=C3)O)O
Inchi Key : Sbhxytngizcorc-Zdusscgksa-N
IUPAC : (2S)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-2,3-Dihydrochromen-4-One
Pubchem ID : 440735
Smiles : O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
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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 : 1
TPSA : 107.22
logS : -3.827
logP: 2.118
logD7.4 : 2.307
ABSORPTION
Caco-2 Permeability : -5.189
MDCK Permeability : 0.00000605253
Pgp-inhibitor : 0.007
Pgp-substrate : 0.001
HIA : 0.077
F20% : 0.985
F30% : 0.999
DISTRIBUTION
PPB : 0.933205
VD : 0.561
BBB Penetration : 0.023
Fu : 0.0616004
METABOLISM
CYP 1A2 inhibitor : 0.854
CYP 1A2 substrate : 0.239
CYP 2C19 inhibitor : 0.325
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.728
CYP 2C9 substrate : 0.873
CYP 2D6 inhibitor : 0.513
CYP 2D6 substrate : 0.429
CYP 3A4 inhibitor : 0.693
CYP 3A4 substrate : 0.15
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MEDICINAL CHEMISTRY
QED : 0.599
SAscore : 2.994
Fsp : 0.133
MCE-18 : 58.235
NPscore : 1.884
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.045
H-HT : 0.112
DILI : 0.923
AMES Toxicity : 0.577
Rat Oral Acute Toxicity : 0.617
FDAMDD : 0.424
Skin Sensitization : 0.951
Carcinogencity : 0.395
Eye Corrosion : 0.005
Eye Irritation : 0.941
Respiratory Toxicity : 0.248
Bioconcentration Factor : 1.011
IGC50 : 4.872
LC50FM : 5.983
LC50DM : 5.872
NR-AR : 0.01
NR-AR-LBD: 0.362
NR-AhR : 0.931
NR-Aromatase : 0.111
NR-ER : 0.8
NR-ER-LBD : 0.959
NR-PPAR-gamma : 0.928
SR-ARE : 0.89
SR-ATAD5 : 0.295
SR-HSE : 0.851
SR-MMP : 0.944
SR-p53 : 0.646
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 19.889
t1/2 : 0.856
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