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

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Chemoinformaics analysis of HEDERASAPONIN-C


Physiochemical Properties
Molecular Weight 1230.46 nRot 31
Heavy Atom Molecular Weight 1124.62 nRig 27
Exact Molecular Weight 1229.69 nRing 5
Solubility: LogS -1.222 nHRing 0
Solubility: LogP -2.938 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 190 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 105 No. of Saturated Hetero Cycles 0
No. of Carbon atom 59 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 26 No. of Arom Bond 0
nHA 25 APOL 189.395
nHD 23 BPOL 108.809
Medicinal Chemistry Properties
QED 0.029
Synth 7.39
Natural Product Likeliness 1.56
NR-PPAR-gamma 0.332
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.06
HIA 1
CACO-2 -6.521
Distribution
MDCK 0.000819836
BBB 0.238
PPB 0.346745
VDSS -0.106
Metabolism
FU 0.137329
CYP1A2-inh 0
CYP1A2-sub 0.005
CYP2c19-inh 0
CYP2c19-sub 0.052
CYP2c9-inh 0
CYP2c9-sub 0.197
CYP2d6-inh 0
CYP2d6-sub 0.023
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL -0.401
T12 0.064
Toxicity
hERG 0.034
Ames 0.006
ROA 0.002
SkinSen 0
Carcinogencity 0
EI 0.001
Respiratory 0.043
NR-Aromatase 0.024
Antiviral Prediction
Antiviral Yes
Prediction 0.81214
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A database of all the medicinal plants having PAN India presence.
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