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

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Chemoinformaics analysis of Saponin H


Physiochemical Properties
Molecular Weight 650.85 nRot 7
Heavy Atom Molecular Weight 592.386 nRig 32
Exact Molecular Weight 650.403 nRing 6
Solubility: LogS -3.74 nHRing 3
Solubility: LogP 3.454 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 104 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 3
No. of Carbon atom 36 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 106.814
nHD 5 BPOL 65.998
Medicinal Chemistry Properties
QED 0.12
Synth 6.12
Natural Product Likeliness 2.973
NR-PPAR-gamma 0.496
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.986
Pgp-sub 0.227
HIA 0.788
CACO-2 -5.235
Distribution
MDCK 0.0000399
BBB 0.033
PPB 0.909979
VDSS 0.948
Metabolism
FU 0.0613077
CYP1A2-inh 0
CYP1A2-sub 0.158
CYP2c19-inh 0.003
CYP2c19-sub 0.853
CYP2c9-inh 0.004
CYP2c9-sub 0.058
CYP2d6-inh 0.001
CYP2d6-sub 0.118
CYP3a4-inh 0.106
CYP3a4-sub 0.164
Excretion
CL 2.305
T12 0.053
Toxicity
hERG 0.008
Ames 0.07
ROA 0.48
SkinSen 0.025
Carcinogencity 0.012
EI 0.004
Respiratory 0.758
NR-Aromatase 0.707
Antiviral Prediction
Antiviral Yes
Prediction 0.835707
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