Canonical Smiles : C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
Inchi Key : CZMRCDWAGMRECN-UGDNZRGBSA-N
IUPAC : (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 5988
Smiles : OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.12
Volume : 295.688
Density : 1.157
nHA : 11
nHD : 8
nRot : 5
nRing : 2
Max Ring : 6
nHet: 11
fChar : 0
nRig : 11
Flexibility : 0.455
Stereo Centers : 9
TPSA : 189.53
logS : 0.087
logP: -3.206
logD7.4 : -2.56
ABSORPTION
Caco-2 Permeability : -5.988
MDCK Permeability : 0.000699102
Pgp-inhibitor : 0.002
Pgp-substrate : 0.797
HIA : 0.992
F20% : 0.973
F30% : 0.996
DISTRIBUTION
PPB : 0.129111
VD : 0.298
BBB Penetration : 0.362
Fu : 0.69156
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.032
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.049
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.098
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.238
SAscore : 4.478
Fsp : 1
MCE-18 : 46.75
NPscore : 2.143
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.05
H-HT : 0.089
DILI : 0.196
AMES Toxicity : 0.115
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0
Skin Sensitization : 0.029
Carcinogencity : 0.01
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.014
Bioconcentration Factor : 0.1
IGC50 : 1.198
LC50FM : 0.121
LC50DM : 1.818
NR-AR : 0.063
NR-AR-LBD: 0.079
NR-AhR : 0.004
NR-Aromatase : 0.007
NR-ER : 0.256
NR-ER-LBD : 0.252
NR-PPAR-gamma : 0.004
SR-ARE : 0.06
SR-ATAD5 : 0.59
SR-HSE : 0.005
SR-MMP : 0.009
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.403
t1/2 : 0.634
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