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Details of : 3-Deoxy-D-Arabino-Hexono-1,4-Lactone
Canonical Smiles : C1C(C(=O)Oc1C(Co)O)O
Inchi Key : Nsefgbganvmeir-Lmvfsukvsa-N
IUPAC : (3S,5S)-5-[(1R)-1,2-Dihydroxyethyl]-3-Hydroxyoxolan-2-One
Pubchem ID : 10931748
Smiles : O=C1CC(C(O)CO)OC1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.05
Volume : 145.091
Density : 1.117
nHA : 5
nHD : 3
nRot : 2
nRing : 1
Max Ring : 5
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 3
TPSA : 86.99
logS : -0.098
logP: -1.663
logD7.4 : -1.826
ABSORPTION
Caco-2 Permeability : -5.194
MDCK Permeability : 0.00173991
Pgp-inhibitor : 0.004
Pgp-substrate : 0.046
HIA : 0.107
F20% : 0.05
F30% : 0.117
DISTRIBUTION
PPB : 0.115324
VD : 0.956
BBB Penetration : 0.453
Fu : 0.845945
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.085
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.353
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.168
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.033
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MEDICINAL CHEMISTRY
QED : 0.438
SAscore : 4.277
Fsp : 0.833
MCE-18 : 17.818
NPscore : 2.123
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 : 0.019
H-HT : 0.11
DILI : 0.397
AMES Toxicity : 0.089
Rat Oral Acute Toxicity : 0.18
FDAMDD : 0.009
Skin Sensitization : 0.125
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.415
Respiratory Toxicity : 0.044
Bioconcentration Factor : -0.025
IGC50 : 1.013
LC50FM : 1.717
LC50DM : 1.616
NR-AR : 0.046
NR-AR-LBD: 0.087
NR-AhR : 0.006
NR-Aromatase : 0.008
NR-ER : 0.091
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.005
SR-ARE : 0.028
SR-ATAD5 : 0.04
SR-HSE : 0.006
SR-MMP : 0.011
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 : 1.982
t1/2 : 0.864
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