Canonical Smiles : C(C1C(C(C(=O)O1)O)O)O
Inchi Key : CUOKHACJLGPRHD-JJYYJPOSSA-N
IUPAC : (3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one
Pubchem ID : 17723
Smiles : O=C1C(CO)OC(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.04
Volume : 127.795
Density : 1.158
nHA : 5
nHD : 3
nRot : 1
nRing : 1
Max Ring : 5
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 3
TPSA : 86.99
logS : -0.234
logP: -1.881
logD7.4 : -2.046
ABSORPTION
Caco-2 Permeability : -5.228
MDCK Permeability : 0.00206407
Pgp-inhibitor : 0.002
Pgp-substrate : 0.014
HIA : 0.024
F20% : 0.109
F30% : 0.076
DISTRIBUTION
PPB : 0.100996
VD : 1.103
BBB Penetration : 0.28
Fu : 0.873364
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.083
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.172
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.146
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.039
|
|
MEDICINAL CHEMISTRY
QED : 0.386
SAscore : 4.34
Fsp : 0.8
MCE-18 : 18.667
NPscore : 1.905
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 : 0.052
H-HT : 0.115
DILI : 0.885
AMES Toxicity : 0.514
Rat Oral Acute Toxicity : 0.101
FDAMDD : 0.004
Skin Sensitization : 0.211
Carcinogencity : 0.031
Eye Corrosion : 0.004
Eye Irritation : 0.112
Respiratory Toxicity : 0.04
Bioconcentration Factor : 0.142
IGC50 : 1.597
LC50FM : 2.077
LC50DM : 2.784
NR-AR : 0.015
NR-AR-LBD: 0.035
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.08
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.005
SR-ARE : 0.023
SR-ATAD5 : 0.023
SR-HSE : 0.005
SR-MMP : 0.012
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.614
t1/2 : 0.917
|