Canonical Smiles : CC(C(C(CC=O)OC)O)O
Inchi Key : GOYBREOSJSERKM-DSYKOEDSSA-N
IUPAC : (3S,4R,5R)-4,5-dihydroxy-3-methoxyhexanal
Pubchem ID : 5461156
Smiles : COC(CC=O)C(O)C(C)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.09
Volume : 162.153
Density : 1
nHA : 4
nHD : 2
nRot : 5
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 3
TPSA : 66.76
logS : 0.206
logP: -1.347
logD7.4 : -1.13
ABSORPTION
Caco-2 Permeability : -4.707
MDCK Permeability : 0.000821289
Pgp-inhibitor : 0.001
Pgp-substrate : 0.036
HIA : 0.396
F20% : 0.005
F30% : 0.068
DISTRIBUTION
PPB : 0.237255
VD : 0.639
BBB Penetration : 0.156
Fu : 0.821593
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.136
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.367
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.111
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.202
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.103
|
|
MEDICINAL CHEMISTRY
QED : 0.526
SAscore : 3.976
Fsp : 0.857
MCE-18 : 3
NPscore : 2.338
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.049
DILI : 0.036
AMES Toxicity : 0.089
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.016
Skin Sensitization : 0.368
Carcinogencity : 0.016
Eye Corrosion : 0.005
Eye Irritation : 0.313
Respiratory Toxicity : 0.236
Bioconcentration Factor : 0.527
IGC50 : 1.883
LC50FM : 2.295
LC50DM : 3.054
NR-AR : 0.028
NR-AR-LBD: 0.006
NR-AhR : 0.006
NR-Aromatase : 0.007
NR-ER : 0.101
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.006
SR-ARE : 0.024
SR-ATAD5 : 0.01
SR-HSE : 0.008
SR-MMP : 0.01
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.788
t1/2 : 0.648
|