Canonical Smiles : C1C(C(C(C(O1)Occ2C(C(C(O2)O)O)O)O)O)O
Inchi Key : Nxrfrjqiycyjkt-Bididbdvsa-N
IUPAC : (2S,3R,4S,5R)-2-[[(2S,3R,4R)-3,4,5-Trihydroxyoxolan-2-Yl]Methoxy]Oxane-3,4,5-Triol
Pubchem ID : 131752485
Smiles : OC1COC(OCC2OC(O)C(O)C2O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.1
Volume : 243.515
Density : 1.158
nHA : 9
nHD : 6
nRot : 3
nRing : 2
Max Ring : 6
nHet: 9
fChar : 0
nRig : 11
Flexibility : 0.273
Stereo Centers : 8
TPSA : 149.07
logS : -0.018
logP: -2.884
logD7.4 : -2.156
ABSORPTION
Caco-2 Permeability : -5.702
MDCK Permeability : 0.000344574
Pgp-inhibitor : 0.002
Pgp-substrate : 0.811
HIA : 0.965
F20% : 0.517
F30% : 0.994
DISTRIBUTION
PPB : 0.126606
VD : 0.321
BBB Penetration : 0.475
Fu : 0.732309
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.033
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.136
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.303
SAscore : 4.254
Fsp : 1
MCE-18 : 40.6
NPscore : 2.57
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.032
DILI : 0.036
AMES Toxicity : 0.309
Rat Oral Acute Toxicity : 0.228
FDAMDD : 0.002
Skin Sensitization : 0.027
Carcinogencity : 0.02
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.341
IGC50 : 1.996
LC50FM : 0.83
LC50DM : 3.669
NR-AR : 0.457
NR-AR-LBD: 0.145
NR-AhR : 0.005
NR-Aromatase : 0.007
NR-ER : 0.31
NR-ER-LBD : 0.166
NR-PPAR-gamma : 0.007
SR-ARE : 0.045
SR-ATAD5 : 0.386
SR-HSE : 0.006
SR-MMP : 0.01
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.214
t1/2 : 0.589
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