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

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Chemoinformaics analysis of SAPONIN D


Physiochemical Properties
Molecular Weight 927.135 nRot 8
Heavy Atom Molecular Weight 848.511 nRig 47
Exact Molecular Weight 926.524 nRing 9
Solubility: LogS -2.745 nHRing 5
Solubility: LogP 2.698 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 143 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 5
No. of Carbon atom 48 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 145.804
nHD 9 BPOL 92.1381
Medicinal Chemistry Properties
QED 0.123
Synth 7.953
Natural Product Likeliness 2.525
NR-PPAR-gamma 0.15
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.992
Pgp-sub 0.082
HIA 0.974
CACO-2 -5.594
Distribution
MDCK 0.000106919
BBB 0.058
PPB 0.77806
VDSS 0.142
Metabolism
FU 0.0885244
CYP1A2-inh 0
CYP1A2-sub 0.469
CYP2c19-inh 0.001
CYP2c19-sub 0.874
CYP2c9-inh 0
CYP2c9-sub 0.04
CYP2d6-inh 0
CYP2d6-sub 0.111
CYP3a4-inh 0.027
CYP3a4-sub 0.043
Excretion
CL 0.267
T12 0.015
Toxicity
hERG 0.004
Ames 0.139
ROA 0.855
SkinSen 0.009
Carcinogencity 0.014
EI 0.001
Respiratory 0.758
NR-Aromatase 0.633
Antiviral Prediction
Antiviral Yes
Prediction 0.862809
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A database of all the medicinal plants having PAN India presence.
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