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

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Chemoinformaics analysis of araliasaponin V


Physiochemical Properties
Molecular Weight 1105.28 nRot 12
Heavy Atom Molecular Weight 1016.57 nRig 51
Exact Molecular Weight 1104.57 nRing 9
Solubility: LogS -2.014 nHRing 4
Solubility: LogP -0.049 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 165 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 77 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 88 No. of Saturated Hetero Cycles 4
No. of Carbon atom 54 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 23 APOL 167.304
nHD 14 BPOL 103.038
Medicinal Chemistry Properties
QED 0.057
Synth 6.76
Natural Product Likeliness 1.926
NR-PPAR-gamma 0.674
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.909
Pgp-sub 0.023
HIA 0.999
CACO-2 -6.236
Distribution
MDCK 0.000522715
BBB 0.156
PPB 0.699731
VDSS -0.092
Metabolism
FU 0.162447
CYP1A2-inh 0
CYP1A2-sub 0.03
CYP2c19-inh 0
CYP2c19-sub 0.064
CYP2c9-inh 0
CYP2c9-sub 0.05
CYP2d6-inh 0
CYP2d6-sub 0.07
CYP3a4-inh 0.01
CYP3a4-sub 0.005
Excretion
CL 0.378
T12 0.017
Toxicity
hERG 0.001
Ames 0.079
ROA 0.259
SkinSen 0
Carcinogencity 0.011
EI 0.001
Respiratory 0.014
NR-Aromatase 0.791
Antiviral Prediction
Antiviral Yes
Prediction 0.825436
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