Canonical Smiles : CC(=O)OCC1C(C(C(O1)([N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
Inchi Key : HJWHHSNWFYNWNN-UHFFFAOYSA-N
IUPAC : (3,4,5-triacetyloxy-5-nitrooxolan-2-yl)methyl acetate
Pubchem ID : 536786
Smiles : CC(=O)OCC1OC(OC(C)=O)([N+](=O)[O-])C(OC(C)=O)C1OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 363.08
Volume : 319.355
Density : 1.137
nHA : 12
nHD : 0
nRot : 10
nRing : 1
Max Ring : 5
nHet: 12
fChar : 0
nRig : 10
Flexibility : 1
Stereo Centers : 4
TPSA : 157.57
logS : -2.276
logP: 0.416
logD7.4 : 0.772
ABSORPTION
Caco-2 Permeability : -5.229
MDCK Permeability : 0.000123246
Pgp-inhibitor : 0.569
Pgp-substrate : 0.001
HIA : 0.977
F20% : 0.938
F30% : 0.995
DISTRIBUTION
PPB : 0.242546
VD : 0.614
BBB Penetration : 0.086
Fu : 0.696059
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.032
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.024
CYP 2D6 inhibitor : 0.384
CYP 2D6 substrate : 0.078
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.193
SAscore : 4.23
Fsp : 0.692
MCE-18 : 33.091
NPscore : 1.232
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.157
DILI : 0.969
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.195
FDAMDD : 0.03
Skin Sensitization : 0.121
Carcinogencity : 0.841
Eye Corrosion : 0.094
Eye Irritation : 0.084
Respiratory Toxicity : 0.01
Bioconcentration Factor : 0.248
IGC50 : 3.822
LC50FM : 4.691
LC50DM : 3.434
NR-AR : 0.001
NR-AR-LBD: 0.017
NR-AhR : 0.004
NR-Aromatase : 0.001
NR-ER : 0.068
NR-ER-LBD : 0.435
NR-PPAR-gamma : 0.009
SR-ARE : 0.128
SR-ATAD5 : 0.708
SR-HSE : 0.262
SR-MMP : 0.031
SR-p53 : 0.937
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.183
t1/2 : 0.757
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