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

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Chemoinformaics analysis of Asparagamine A


Physiochemical Properties
Molecular Weight 385.46 nRot 3
Heavy Atom Molecular Weight 358.244 nRig 24
Exact Molecular Weight 385.189 nRing 6
Solubility: LogS -4.659 nHRing 6
Solubility: LogP 3.669 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 5
No. of Carbon atom 22 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 59.8534
nHD 0 BPOL 36.6086
Medicinal Chemistry Properties
QED 0.799
Synth 7.175
Natural Product Likeliness 2.296
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.605
Pgp-sub 0.07
HIA 0.017
CACO-2 -4.74
Distribution
MDCK 0.0000133
BBB 0.963
PPB 0.851562
VDSS 2.097
Metabolism
FU 0.180592
CYP1A2-inh 0.131
CYP1A2-sub 0.758
CYP2c19-inh 0.074
CYP2c19-sub 0.802
CYP2c9-inh 0.396
CYP2c9-sub 0.202
CYP2d6-inh 0.138
CYP2d6-sub 0.574
CYP3a4-inh 0.616
CYP3a4-sub 0.834
Excretion
CL 14.759
T12 0.043
Toxicity
hERG 0.369
Ames 0.004
ROA 0.991
SkinSen 0.138
Carcinogencity 0.399
EI 0.006
Respiratory 0.974
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.686273
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