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

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Chemoinformaics analysis of Shatavarin I


Physiochemical Properties
Molecular Weight 1067.23 nRot 15
Heavy Atom Molecular Weight 980.538 nRig 48
Exact Molecular Weight 1066.56 nRing 9
Solubility: LogS -1.026 nHRing 5
Solubility: LogP -1.426 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 160 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 74 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 5
No. of Carbon atom 51 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 23 APOL 160.96
nHD 14 BPOL 101.9
Medicinal Chemistry Properties
QED 0.073
Synth 6.792
Natural Product Likeliness 1.971
NR-PPAR-gamma 0.124
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.628
Pgp-sub 0.09
HIA 1
CACO-2 -6.259
Distribution
MDCK 0.000663752
BBB 0.118
PPB 0.352671
VDSS -0.312
Metabolism
FU 0.105391
CYP1A2-inh 0
CYP1A2-sub 0.042
CYP2c19-inh 0
CYP2c19-sub 0.049
CYP2c9-inh 0
CYP2c9-sub 0.042
CYP2d6-inh 0
CYP2d6-sub 0.082
CYP3a4-inh 0.001
CYP3a4-sub 0.006
Excretion
CL 0.268
T12 0.042
Toxicity
hERG 0.041
Ames 0.064
ROA 0.882
SkinSen 0.002
Carcinogencity 0.017
EI 0.001
Respiratory 0.011
NR-Aromatase 0.677
Antiviral Prediction
Antiviral Yes
Prediction 0.831564
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A database of all the medicinal plants having PAN India presence.
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