Canonical Smiles : C1=Coc(C2C1C(C=C2Co)O)Oc3C(C(C(C(O3)Co)O)O)O
Inchi Key : Rjwjhrpnhphbrn-Fkvjwerzsa-N
IUPAC : (2S,3R,4S,5S,6R)-2-[[(1S,4Ar,5S,7As)-5-Hydroxy-7-(Hydroxymethyl)-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-1-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Pubchem ID : 91458
Smiles : OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.13
Volume : 316.166
Density : 1.095
nHA : 9
nHD : 6
nRot : 4
nRing : 3
Max Ring : 9
nHet: 9
fChar : 0
nRig : 16
Flexibility : 0.25
Stereo Centers : 9
TPSA : 149.07
logS : -0.285
logP: -2.305
logD7.4 : -0.769
ABSORPTION
Caco-2 Permeability : -5.566
MDCK Permeability : 0.000223232
Pgp-inhibitor : 0
Pgp-substrate : 0.339
HIA : 0.919
F20% : 0.269
F30% : 0.993
DISTRIBUTION
PPB : 0.166211
VD : 0.323
BBB Penetration : 0.616
Fu : 0.65144
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.026
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.159
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.056
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.107
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.045
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MEDICINAL CHEMISTRY
QED : 0.297
SAscore : 4.882
Fsp : 0.733
MCE-18 : 51.154
NPscore : 3.154
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.139
DILI : 0.971
AMES Toxicity : 0.197
Rat Oral Acute Toxicity : 0.421
FDAMDD : 0.297
Skin Sensitization : 0.025
Carcinogencity : 0.973
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.461
Bioconcentration Factor : 0.234
IGC50 : 1.477
LC50FM : 3.288
LC50DM : 4.45
NR-AR : 0.02
NR-AR-LBD: 0.162
NR-AhR : 0.005
NR-Aromatase : 0.004
NR-ER : 0.109
NR-ER-LBD : 0.116
NR-PPAR-gamma : 0.004
SR-ARE : 0.034
SR-ATAD5 : 0.37
SR-HSE : 0.005
SR-MMP : 0.022
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.505
t1/2 : 0.621
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