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Details of : Threono-1,4-Lactone
Canonical Smiles : C[Si](C)(C)OC1COC(=O)C1O[Si](C)(C)C
Inchi Key : ASNCBNVBJKSVIT-UHFFFAOYSA-N
IUPAC : 3,4-bis(trimethylsilyloxy)oxolan-2-one
Pubchem ID : 523398
Smiles : C[Si](C)(C)OC1COC(=O)C1O[Si](C)(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 262.11
Volume : 77585000
Density : 0
nHA : 4
nHD : 0
nRot : 4
nRing : 1
Max Ring : 5
nHet: 6
fChar : 0
nRig : 6
Flexibility : 0.667
Stereo Centers : 2
TPSA : 44.76
logS : -5.023
logP: 3.13
logD7.4 : 3.148
ABSORPTION
Caco-2 Permeability : -5.7
MDCK Permeability : 0.000518299
Pgp-inhibitor : 0.008
Pgp-substrate : 0.006
HIA : 0.115
F20% : 0.281
F30% : 0.07
DISTRIBUTION
PPB : 0.964923
VD : 1.573
BBB Penetration : 0.018
Fu : 0.114621
METABOLISM
CYP 1A2 inhibitor : 0.581
CYP 1A2 substrate : 0.956
CYP 2C19 inhibitor : 0.119
CYP 2C19 substrate : 0.849
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.08
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.683
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.248
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MEDICINAL CHEMISTRY
QED : 0.574
SAscore : 4.043
Fsp : 0.9
MCE-18 : 27.789
NPscore : 0.852
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.265
H-HT : 0.055
DILI : 0.029
AMES Toxicity : 0.104
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.091
Skin Sensitization : 0.935
Carcinogencity : 0.136
Eye Corrosion : 0.991
Eye Irritation : 0.944
Respiratory Toxicity : 0.817
Bioconcentration Factor : 2.014
IGC50 : 4.914
LC50FM : 4.41
LC50DM : 5.011
NR-AR : 0.024
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.033
NR-ER : 0.019
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.003
SR-ARE : 0.102
SR-ATAD5 : 0.01
SR-HSE : 0.048
SR-MMP : 0.01
SR-p53 : 0.039
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.558
t1/2 : 0.588
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