OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of 1-Deoxynojirimycin


Physiochemical Properties
Molecular Weight 163.173 nRot 1
Heavy Atom Molecular Weight 150.069 nRig 6
Exact Molecular Weight 163.084 nRing 1
Solubility: LogS -0.086 nHRing 1
Solubility: LogP -2.127 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 22.9963
nHD 5 BPOL 13.6117
Medicinal Chemistry Properties
QED 0.285
Synth 4.014
Natural Product Likeliness 2.442
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.819
HIA 0.605
CACO-2 -5.249
Distribution
MDCK 0.000078
BBB 0.21
PPB 0.123761
VDSS 0.508
Metabolism
FU 0.899369
CYP1A2-inh 0.017
CYP1A2-sub 0.049
CYP2c19-inh 0.023
CYP2c19-sub 0.675
CYP2c9-inh 0.001
CYP2c9-sub 0.065
CYP2d6-inh 0.003
CYP2d6-sub 0.169
CYP3a4-inh 0.002
CYP3a4-sub 0.024
Excretion
CL 2.323
T12 0.721
Toxicity
hERG 0.046
Ames 0.028
ROA 0.016
SkinSen 0.381
Carcinogencity 0.011
EI 0.14
Respiratory 0.62
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.94679
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