Canonical Smiles : C(C(C1C(=C(C(=O)O1)O)O)O)O
Inchi Key : CIWBSHSKHKDKBQ-JLAZNSOCSA-N
IUPAC : (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
Pubchem ID : 54670067
Smiles : OCC(O)c1oc(O)c(O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 176.03
Volume : 151.244
Density : 1.164
nHA : 6
nHD : 5
nRot : 2
nRing : 1
Max Ring : 5
nHet: 6
fChar : 0
nRig : 5
Flexibility : 0.4
Stereo Centers : 1
TPSA : 114.29
logS : -0.613
logP: -1.42
logD7.4 : -0.436
ABSORPTION
Caco-2 Permeability : -5.917
MDCK Permeability : 0.000142819
Pgp-inhibitor : 0.001
Pgp-substrate : 0.089
HIA : 0.069
F20% : 0.918
F30% : 0.978
DISTRIBUTION
PPB : 0.632297
VD : 0.937
BBB Penetration : 0.073
Fu : 0.365764
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.052
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.23
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.157
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.412
SAscore : 4.044
Fsp : 0.333
MCE-18 : 16
NPscore : 1.746
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 : 0.015
H-HT : 0.168
DILI : 0.936
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.009
Skin Sensitization : 0.837
Carcinogencity : 0.266
Eye Corrosion : 0.003
Eye Irritation : 0.169
Respiratory Toxicity : 0.096
Bioconcentration Factor : 0.047
IGC50 : 1.489
LC50FM : 2.389
LC50DM : 3.606
NR-AR : 0.012
NR-AR-LBD: 0.035
NR-AhR : 0.222
NR-Aromatase : 0.024
NR-ER : 0.109
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.247
SR-ARE : 0.336
SR-ATAD5 : 0.024
SR-HSE : 0.103
SR-MMP : 0.204
SR-p53 : 0.034
Acute/Aquatic Toxicity Rule : 1
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 : 9.964
t1/2 : 0.928
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