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

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Chemoinformaics analysis of Virgaureasaponin 2


Physiochemical Properties
Molecular Weight 1399.53 nRot 15
Heavy Atom Molecular Weight 1292.68 nRig 63
Exact Molecular Weight 1398.67 nRing 11
Solubility: LogS -2.448 nHRing 6
Solubility: LogP 0.767 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 203 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 97 No. of Aromatic Carbocycles 0
nHetero 32 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 106 No. of Saturated Hetero Cycles 6
No. of Carbon atom 65 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 32 No. of Arom Bond 0
nHA 32 APOL 204.894
nHD 19 BPOL 128.04
Medicinal Chemistry Properties
QED 0.041
Synth 7.902
Natural Product Likeliness 1.913
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 1
HIA 1
CACO-2 -6.405
Distribution
MDCK 0.000919841
BBB 0.234
PPB 0.512997
VDSS -0.272
Metabolism
FU 0.238937
CYP1A2-inh 0
CYP1A2-sub 0.042
CYP2c19-inh 0
CYP2c19-sub 0.06
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.027
CYP3a4-inh 0.041
CYP3a4-sub 0
Excretion
CL -0.89
T12 0.754
Toxicity
hERG 0.136
Ames 0.054
ROA 0.091
SkinSen 0.177
Carcinogencity 0.009
EI 0.006
Respiratory 0.832
NR-Aromatase 0.677
Antiviral Prediction
Antiviral Yes
Prediction 0.818507
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