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

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Chemoinformaics analysis of gigantea saponin 4


Physiochemical Properties
Molecular Weight 1956.05 nRot 25
Heavy Atom Molecular Weight 1812.91 nRig 86
Exact Molecular Weight 1954.87 nRing 15
Solubility: LogS -2.165 nHRing 10
Solubility: LogP -0.466 No. of Aliphatic Rings 15
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 277 No. of Aliphatic Hetero Cycles 10
No. of Heavy Atom 135 No. of Aromatic Carbocycles 0
nHetero 48 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 142 No. of Saturated Hetero Cycles 10
No. of Carbon atom 87 No. of Saturated Rings 14
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 48 No. of Arom Bond 0
nHA 48 APOL 278.471
nHD 27 BPOL 178.043
Medicinal Chemistry Properties
QED 0.023
Synth 8.412
Natural Product Likeliness 1.533
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -6.65
Distribution
MDCK 0.00299599
BBB 0.357
PPB 0.461828
VDSS -0.982
Metabolism
FU 0.292889
CYP1A2-inh 0
CYP1A2-sub 0.024
CYP2c19-inh 0
CYP2c19-sub 0.043
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.011
CYP3a4-inh 0.013
CYP3a4-sub 0
Excretion
CL -2.904
T12 0.844
Toxicity
hERG 0.429
Ames 0.023
ROA 0.024
SkinSen 0.34
Carcinogencity 0.002
EI 0.004
Respiratory 0.038
NR-Aromatase 0.52
Antiviral Prediction
Antiviral Yes
Prediction 0.841587
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