Canonical Smiles : Coc1=C(C=C2C(=C1O)C3C(C(C(C(O3)Co)O)O)Oc2=O)O
Inchi Key : Ywjxcixbakgukz-Hjjnzuojsa-N
IUPAC : (2R,3S,4S,4Ar,10Bs)-3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One
Pubchem ID : 66065
Smiles : COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.08
Volume : 293.597
Density : 1.117
nHA : 9
nHD : 5
nRot : 2
nRing : 3
Max Ring : 14
nHet: 9
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 5
TPSA : 145.91
logS : -1.782
logP: -0.66
logD7.4 : 0.106
ABSORPTION
Caco-2 Permeability : -6.159
MDCK Permeability : 0.0000855877
Pgp-inhibitor : 0.001
Pgp-substrate : 0.26
HIA : 0.837
F20% : 0.035
F30% : 0.832
DISTRIBUTION
PPB : 0.323749
VD : 0.684
BBB Penetration : 0.662
Fu : 0.541584
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.087
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.271
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.343
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.165
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.048
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MEDICINAL CHEMISTRY
QED : 0.422
SAscore : 4.089
Fsp : 0.5
MCE-18 : 69.524
NPscore : 2.626
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.107
DILI : 0.675
AMES Toxicity : 0.231
Rat Oral Acute Toxicity : 0.078
FDAMDD : 0.007
Skin Sensitization : 0.107
Carcinogencity : 0.03
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.049
Bioconcentration Factor : 0.588
IGC50 : 3.052
LC50FM : 2.786
LC50DM : 5.298
NR-AR : 0.062
NR-AR-LBD: 0.194
NR-AhR : 0.554
NR-Aromatase : 0.205
NR-ER : 0.095
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.644
SR-ARE : 0.166
SR-ATAD5 : 0.518
SR-HSE : 0.763
SR-MMP : 0.323
SR-p53 : 0.828
Acute/Aquatic Toxicity Rule : 3
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 : 4.946
t1/2 : 0.761
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