Canonical Smiles : C1=Cc=C(C=C1)C2=Cc(=O)C3=C(O2)C=C(C(=C3O)Oc4C(C(C(C(O4)Co)O)O)O)O
Inchi Key : Wtyyplmaodudgw-Lwacgcbysa-N
IUPAC : 5,7-Dihydroxy-2-Phenyl-6-[(2S,4S,5S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Pubchem ID : 44258404
Smiles : O=c1cc(-c2ccccc2)oc2cc(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 170.05
logS : -3.523
logP: 0.699
logD7.4 : 1.147
ABSORPTION
Caco-2 Permeability : -5.887
MDCK Permeability : 0.0000294055
Pgp-inhibitor : 0.009
Pgp-substrate : 0.429
HIA : 0.811
F20% : 0.478
F30% : 0.997
DISTRIBUTION
PPB : 0.840774
VD : 0.902
BBB Penetration : 0.128
Fu : 0.128998
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.049
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.348
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.167
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.331
SAscore : 3.845
Fsp : 0.286
MCE-18 : 84.259
NPscore : 1.955
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.083
DILI : 0.961
AMES Toxicity : 0.631
Rat Oral Acute Toxicity : 0.077
FDAMDD : 0.013
Skin Sensitization : 0.172
Carcinogencity : 0.226
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.06
Bioconcentration Factor : 0.803
IGC50 : 3.616
LC50FM : 4.151
LC50DM : 5.431
NR-AR : 0.053
NR-AR-LBD: 0.356
NR-AhR : 0.883
NR-Aromatase : 0.885
NR-ER : 0.163
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.946
SR-ARE : 0.484
SR-ATAD5 : 0.605
SR-HSE : 0.592
SR-MMP : 0.669
SR-p53 : 0.876
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.459
t1/2 : 0.498
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