Canonical Smiles : C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O
Inchi Key : FYGDTMLNYKFZSV-MRCIVHHJSA-N
IUPAC : (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 62698
Smiles : OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 504.17
Volume : 434.858
Density : 1.159
nHA : 16
nHD : 11
nRot : 7
nRing : 3
Max Ring : 6
nHet: 16
fChar : 0
nRig : 18
Flexibility : 0.389
Stereo Centers : 15
TPSA : 268.68
logS : 0.411
logP: -4.064
logD7.4 : -2.963
ABSORPTION
Caco-2 Permeability : -6.21
MDCK Permeability : 0.000866064
Pgp-inhibitor : 0.001
Pgp-substrate : 0.895
HIA : 0.999
F20% : 0.983
F30% : 1
DISTRIBUTION
PPB : 0.105236
VD : 0.229
BBB Penetration : 0.421
Fu : 0.589588
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.005
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.043
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.065
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0
|
|
MEDICINAL CHEMISTRY
QED : 0.154
SAscore : 4.74
Fsp : 1
MCE-18 : 68
NPscore : 1.634
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.08
DILI : 0.263
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.108
FDAMDD : 0
Skin Sensitization : 0.005
Carcinogencity : 0.008
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.005
Bioconcentration Factor : 0.131
IGC50 : 1.575
LC50FM : 0.281
LC50DM : 2.264
NR-AR : 0.142
NR-AR-LBD: 0.212
NR-AhR : 0.003
NR-Aromatase : 0.011
NR-ER : 0.408
NR-ER-LBD : 0.454
NR-PPAR-gamma : 0.007
SR-ARE : 0.067
SR-ATAD5 : 0.912
SR-HSE : 0.005
SR-MMP : 0.012
SR-p53 : 0.009
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 : 0.794
t1/2 : 0.606
|