Canonical Smiles : C1C(C(C(C(O1)(CO)O)O)O)O
Inchi Key : LKDRXBCSQODPBY-VRPWFDPXSA-N
IUPAC : (3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Pubchem ID : 2723872
Smiles : C1C(C(C(C(O1)(CO)O)O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.06
Volume : 156.517
Density : 1.15
nHA : 6
nHD : 5
nRot : 1
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 4
TPSA : 110.38
logS : -0.067
logP: -2.198
logD7.4 : -1.709
ABSORPTION
Caco-2 Permeability : -5.379
MDCK Permeability : 0.00263931
Pgp-inhibitor : 0.001
Pgp-substrate : 0.08
HIA : 0.845
F20% : 0.459
F30% : 0.207
DISTRIBUTION
PPB : 0.107899
VD : 0.562
BBB Penetration : 0.63
Fu : 0.811916
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.059
CYP 2C19 inhibitor : 0.009
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.106
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.019
|
|
MEDICINAL CHEMISTRY
QED : 0.29
SAscore : 4.138
Fsp : 1
MCE-18 : 25.5
NPscore : 2.328
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 : 0.062
H-HT : 0.043
DILI : 0.056
AMES Toxicity : 0.08
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.002
Skin Sensitization : 0.051
Carcinogencity : 0.016
Eye Corrosion : 0.003
Eye Irritation : 0.026
Respiratory Toxicity : 0.011
Bioconcentration Factor : 0.001
IGC50 : 0.726
LC50FM : -0.085
LC50DM : 1.767
NR-AR : 0.022
NR-AR-LBD: 0.005
NR-AhR : 0.004
NR-Aromatase : 0.007
NR-ER : 0.145
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.003
SR-ARE : 0.038
SR-ATAD5 : 0.019
SR-HSE : 0.005
SR-MMP : 0.006
SR-p53 : 0.006
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 : 2.133
t1/2 : 0.684
|