Canonical Smiles : C1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO
Inchi Key : FCHJZJFIDNMNBS-DNRYLMBSSA-N
IUPAC : (2S,3R,4S,5S,6R)-2-[[(1S,4aS,7aR)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 14081907
Smiles : OCC1=CCC2C=COC(OC3OC(CO)C(O)C(O)C3O)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.13
Volume : 307.376
Density : 1.074
nHA : 8
nHD : 5
nRot : 4
nRing : 3
Max Ring : 9
nHet: 8
fChar : 0
nRig : 16
Flexibility : 0.25
Stereo Centers : 8
TPSA : 128.84
logS : -0.689
logP: -1.468
logD7.4 : 0.183
ABSORPTION
Caco-2 Permeability : -5.425
MDCK Permeability : 0.000207477
Pgp-inhibitor : 0
Pgp-substrate : 0.01
HIA : 0.821
F20% : 0.44
F30% : 0.983
DISTRIBUTION
PPB : 0.196319
VD : 0.46
BBB Penetration : 0.505
Fu : 0.656364
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.034
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.182
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.059
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.116
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.083
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MEDICINAL CHEMISTRY
QED : 0.383
SAscore : 4.769
Fsp : 0.733
MCE-18 : 48.462
NPscore : 3.167
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 : 0.012
H-HT : 0.138
DILI : 0.9
AMES Toxicity : 0.216
Rat Oral Acute Toxicity : 0.099
FDAMDD : 0.509
Skin Sensitization : 0.047
Carcinogencity : 0.976
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.163
Bioconcentration Factor : 0.31
IGC50 : 1.899
LC50FM : 3.301
LC50DM : 4.794
NR-AR : 0.021
NR-AR-LBD: 0.164
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.09
NR-ER-LBD : 0.084
NR-PPAR-gamma : 0.004
SR-ARE : 0.038
SR-ATAD5 : 0.379
SR-HSE : 0.007
SR-MMP : 0.014
SR-p53 : 0.01
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 : 1.649
t1/2 : 0.619
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