Canonical Smiles : C1=Cc(=O)Oc2=Cc(=C(C=C21)O)Oc3C(C(C(C(O3)Co)O)O)O
Inchi Key : Wnbcmonipijtsb-Tvkjyddysa-N
IUPAC : 6-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-2-One
Pubchem ID : 442101
Smiles : O=c1ccc2cc(O)c(OC3OC(CO)C(O)C(O)C3O)cc2o1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 340.08
Volume : 308.257
Density : 1.103
nHA : 9
nHD : 5
nRot : 3
nRing : 3
Max Ring : 10
nHet: 9
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 5
TPSA : 149.82
logS : -2.045
logP: -1.057
logD7.4 : -0.037
ABSORPTION
Caco-2 Permeability : -5.943
MDCK Permeability : 0.000180759
Pgp-inhibitor : 0.001
Pgp-substrate : 0.5
HIA : 0.829
F20% : 0.525
F30% : 0.998
DISTRIBUTION
PPB : 0.553725
VD : 0.618
BBB Penetration : 0.772
Fu : 0.455566
METABOLISM
CYP 1A2 inhibitor : 0.054
CYP 1A2 substrate : 0.074
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.293
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.236
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.027
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MEDICINAL CHEMISTRY
QED : 0.429
SAscore : 3.731
Fsp : 0.4
MCE-18 : 66.048
NPscore : 2.119
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.05
H-HT : 0.121
DILI : 0.801
AMES Toxicity : 0.291
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.014
Skin Sensitization : 0.051
Carcinogencity : 0.743
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.029
Bioconcentration Factor : 0.614
IGC50 : 3.494
LC50FM : 2.976
LC50DM : 4.748
NR-AR : 0.556
NR-AR-LBD: 0.289
NR-AhR : 0.148
NR-Aromatase : 0.078
NR-ER : 0.112
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.025
SR-ARE : 0.155
SR-ATAD5 : 0.317
SR-HSE : 0.063
SR-MMP : 0.066
SR-p53 : 0.52
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.16
t1/2 : 0.572
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