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

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Chemoinformaics analysis of gigantea saponin 2


Physiochemical Properties
Molecular Weight 1793.9 nRot 22
Heavy Atom Molecular Weight 1660.85 nRig 80
Exact Molecular Weight 1792.81 nRing 14
Solubility: LogS -2.441 nHRing 9
Solubility: LogP 0.147 No. of Aliphatic Rings 14
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 256 No. of Aliphatic Hetero Cycles 9
No. of Heavy Atom 124 No. of Aromatic Carbocycles 0
nHetero 43 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 132 No. of Saturated Hetero Cycles 9
No. of Carbon atom 81 No. of Saturated Rings 13
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 43 No. of Arom Bond 0
nHA 43 APOL 257.773
nHD 24 BPOL 164.539
Medicinal Chemistry Properties
QED 0.027
Synth 8.055
Natural Product Likeliness 1.593
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -6.536
Distribution
MDCK 0.00171812
BBB 0.206
PPB 0.502644
VDSS -0.805
Metabolism
FU 0.274264
CYP1A2-inh 0
CYP1A2-sub 0.066
CYP2c19-inh 0
CYP2c19-sub 0.048
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.016
CYP3a4-inh 0.02
CYP3a4-sub 0
Excretion
CL -2.403
T12 0.811
Toxicity
hERG 0.359
Ames 0.032
ROA 0.038
SkinSen 0.243
Carcinogencity 0.003
EI 0.004
Respiratory 0.06
NR-Aromatase 0.586
Antiviral Prediction
Antiviral Yes
Prediction 0.824453
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