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

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Chemoinformaics analysis of Sarsaparilloside


Physiochemical Properties
Molecular Weight 1229.37 nRot 18
Heavy Atom Molecular Weight 1132.6 nRig 54
Exact Molecular Weight 1228.61 nRing 10
Solubility: LogS -2.64 nHRing 6
Solubility: LogP -0.444 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 181 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 28 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 96 No. of Saturated Hetero Cycles 6
No. of Carbon atom 57 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 28 No. of Arom Bond 0
nHA 28 APOL 181.658
nHD 17 BPOL 115.404
Medicinal Chemistry Properties
QED 0.057
Synth 7.275
Natural Product Likeliness 1.766
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.986
HIA 1
CACO-2 -6.545
Distribution
MDCK 0.00072404
BBB 0.071
PPB 0.435251
VDSS -0.467
Metabolism
FU 0.162857
CYP1A2-inh 0
CYP1A2-sub 0.043
CYP2c19-inh 0.001
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.024
CYP3a4-inh 0.005
CYP3a4-sub 0
Excretion
CL -0.09
T12 0.854
Toxicity
hERG 0.848
Ames 0.059
ROA 0.025
SkinSen 0.964
Carcinogencity 0.114
EI 0.007
Respiratory 0.949
NR-Aromatase 0.593
Antiviral Prediction
Antiviral Yes
Prediction 0.865297
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A database of all the medicinal plants having PAN India presence.
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