Canonical Smiles : CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O
Inchi Key : CQWWASNOGSDPRL-MPVQUNCYSA-N
IUPAC : (2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Pubchem ID : 181804
Smiles : CC(C)C(C#N)OC1OC(CO)C(O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 261.12
Volume : 248.721
Density : 1.05
nHA : 7
nHD : 4
nRot : 4
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 6
TPSA : 123.17
logS : -0.322
logP: -1.138
logD7.4 : -0.907
ABSORPTION
Caco-2 Permeability : -5.234
MDCK Permeability : 0.000440577
Pgp-inhibitor : 0.001
Pgp-substrate : 0.04
HIA : 0.817
F20% : 0.009
F30% : 0.232
DISTRIBUTION
PPB : 0.106752
VD : 0.491
BBB Penetration : 0.277
Fu : 0.823377
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.118
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.325
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.111
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.07
|
|
MEDICINAL CHEMISTRY
QED : 0.478
SAscore : 4.219
Fsp : 0.909
MCE-18 : 24.762
NPscore : 1.67
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 : 0.004
H-HT : 0.08
DILI : 0.934
AMES Toxicity : 0.654
Rat Oral Acute Toxicity : 0.725
FDAMDD : 0.006
Skin Sensitization : 0.14
Carcinogencity : 0.437
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.97
Bioconcentration Factor : 0.469
IGC50 : 1.727
LC50FM : 4.261
LC50DM : 3.7
NR-AR : 0.207
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.005
NR-ER : 0.163
NR-ER-LBD : 0.039
NR-PPAR-gamma : 0.006
SR-ARE : 0.03
SR-ATAD5 : 0.017
SR-HSE : 0.007
SR-MMP : 0.011
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.887
t1/2 : 0.757
|