Canonical Smiles : Coc1=C(C=C2C(=C1)C=Cc(=O)O2)Oc3C(C(C(C(O3)Co)O)O)O
Inchi Key : Sgtcgccqzoumjj-Ymiltqatsa-N
IUPAC : 6-Methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-2-One
Pubchem ID : 439514
Smiles : COc1cc2ccc(=O)oc2cc1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.1
Volume : 325.553
Density : 1.088
nHA : 9
nHD : 4
nRot : 4
nRing : 3
Max Ring : 10
nHet: 9
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 5
TPSA : 138.82
logS : -2.113
logP: -0.613
logD7.4 : 0.16
ABSORPTION
Caco-2 Permeability : -5.606
MDCK Permeability : 0.000175295
Pgp-inhibitor : 0.001
Pgp-substrate : 0.462
HIA : 0.802
F20% : 0.124
F30% : 0.975
DISTRIBUTION
PPB : 0.39303
VD : 0.613
BBB Penetration : 0.685
Fu : 0.437774
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.345
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.344
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.373
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.4
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.042
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MEDICINAL CHEMISTRY
QED : 0.508
SAscore : 3.61
Fsp : 0.438
MCE-18 : 65.261
NPscore : 1.745
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.063
H-HT : 0.165
DILI : 0.708
AMES Toxicity : 0.196
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.013
Skin Sensitization : 0.031
Carcinogencity : 0.764
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.015
Bioconcentration Factor : 0.648
IGC50 : 3.104
LC50FM : 2.978
LC50DM : 4.415
NR-AR : 0.704
NR-AR-LBD: 0.227
NR-AhR : 0.037
NR-Aromatase : 0.204
NR-ER : 0.124
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.01
SR-ARE : 0.115
SR-ATAD5 : 0.319
SR-HSE : 0.014
SR-MMP : 0.025
SR-p53 : 0.448
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.414
t1/2 : 0.504
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