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

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Chemoinformaics analysis of Ginsenoside-L-A


Physiochemical Properties
Molecular Weight 768.982 nRot 7
Heavy Atom Molecular Weight 700.438 nRig 38
Exact Molecular Weight 768.466 nRing 7
Solubility: LogS -3.281 nHRing 3
Solubility: LogP 2.778 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 122 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 3
No. of Carbon atom 41 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 124.238
nHD 8 BPOL 76.8981
Medicinal Chemistry Properties
QED 0.138
Synth 6.022
Natural Product Likeliness 2.238
NR-PPAR-gamma 0.128
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.989
Pgp-sub 0.013
HIA 0.966
CACO-2 -5.201
Distribution
MDCK 0.000113654
BBB 0.064
PPB 0.847775
VDSS 0.559
Metabolism
FU 0.0689978
CYP1A2-inh 0
CYP1A2-sub 0.105
CYP2c19-inh 0.001
CYP2c19-sub 0.786
CYP2c9-inh 0
CYP2c9-sub 0.075
CYP2d6-inh 0
CYP2d6-sub 0.14
CYP3a4-inh 0.008
CYP3a4-sub 0.06
Excretion
CL 0.783
T12 0.035
Toxicity
hERG 0.018
Ames 0.107
ROA 0.486
SkinSen 0.009
Carcinogencity 0.007
EI 0.002
Respiratory 0.464
NR-Aromatase 0.567
Antiviral Prediction
Antiviral Yes
Prediction 0.850488
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