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Details of : 2,6-Dideoxy-2,6-Imino-D-Glycero-L-Gulo-Hepitol
Canonical Smiles : C1C2C(C(C(C(N2C(=O)O1)CO)O)O)O
Inchi Key : VSOKDENWXOMJRT-VEIUFWFVSA-N
IUPAC : (5R,6S,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
Pubchem ID : 117906903
Smiles : O=C1OCC2C(O)C(O)C(O)C(CO)N12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 219.07
Volume : 190.913
Density : 1.147
nHA : 7
nHD : 4
nRot : 1
nRing : 2
Max Ring : 9
nHet: 7
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 5
TPSA : 110.46
logS : -1.313
logP: -1.946
logD7.4 : -0.743
ABSORPTION
Caco-2 Permeability : -5.348
MDCK Permeability : 0.00181836
Pgp-inhibitor : 0
Pgp-substrate : 0.185
HIA : 0.841
F20% : 0.621
F30% : 0.203
DISTRIBUTION
PPB : 0.11005
VD : 0.383
BBB Penetration : 0.464
Fu : 0.85478
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.067
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.223
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.162
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.124
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.021
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MEDICINAL CHEMISTRY
QED : 0.381
SAscore : 4.211
Fsp : 0.875
MCE-18 : 36.4
NPscore : 1.252
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.167
DILI : 0.756
AMES Toxicity : 0.075
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.009
Skin Sensitization : 0.132
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.379
IGC50 : 1.376
LC50FM : 2.164
LC50DM : 2.812
NR-AR : 0.052
NR-AR-LBD: 0.008
NR-AhR : 0.007
NR-Aromatase : 0.002
NR-ER : 0.321
NR-ER-LBD : 0.096
NR-PPAR-gamma : 0.002
SR-ARE : 0.03
SR-ATAD5 : 0.007
SR-HSE : 0.004
SR-MMP : 0.004
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.94
t1/2 : 0.606
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