Canonical Smiles : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O)O
Inchi Key : JXWGCVLNCGCZRU-JENRNSKYSA-N
IUPAC : (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Pubchem ID : 11641481
Smiles : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 478.07
Volume : 428.091
Density : 1.117
nHA : 13
nHD : 8
nRot : 4
nRing : 4
Max Ring : 10
nHet: 13
fChar : 0
nRig : 25
Flexibility : 0.16
Stereo Centers : 5
TPSA : 227.58
logS : -4.045
logP: 0.546
logD7.4 : 0.675
ABSORPTION
Caco-2 Permeability : -6.544
MDCK Permeability : 0.0000161812
Pgp-inhibitor : 0
Pgp-substrate : 0.284
HIA : 0.745
F20% : 0.421
F30% : 0.999
DISTRIBUTION
PPB : 0.890678
VD : 0.726
BBB Penetration : 0.015
Fu : 0.115829
METABOLISM
CYP 1A2 inhibitor : 0.062
CYP 1A2 substrate : 0.02
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.123
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.125
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.001
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MEDICINAL CHEMISTRY
QED : 0.223
SAscore : 4.083
Fsp : 0.238
MCE-18 : 94.769
NPscore : 1.893
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.18
DILI : 0.99
AMES Toxicity : 0.585
Rat Oral Acute Toxicity : 0.057
FDAMDD : 0.003
Skin Sensitization : 0.069
Carcinogencity : 0.079
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.027
Bioconcentration Factor : 0.713
IGC50 : 3.779
LC50FM : 4.502
LC50DM : 5.18
NR-AR : 0.031
NR-AR-LBD: 0.406
NR-AhR : 0.679
NR-Aromatase : 0.8
NR-ER : 0.314
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.95
SR-ARE : 0.141
SR-ATAD5 : 0.117
SR-HSE : 0.177
SR-MMP : 0.243
SR-p53 : 0.629
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.593
t1/2 : 0.909
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