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

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Chemoinformaics analysis of Sapogenin A


Physiochemical Properties
Molecular Weight 490.725 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 25
Exact Molecular Weight 490.366 nRing 5
Solubility: LogS -3.9 nHRing 1
Solubility: LogP 4.895 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 87.4497
nHD 4 BPOL 51.8964
Medicinal Chemistry Properties
QED 0.425
Synth 5.305
Natural Product Likeliness 3.34
NR-PPAR-gamma 0.797
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.988
Pgp-sub 0.98
HIA 0.006
CACO-2 -5.106
Distribution
MDCK 0.0000102
BBB 0.212
PPB 0.50826
VDSS 0.777
Metabolism
FU 0.215273
CYP1A2-inh 0.002
CYP1A2-sub 0.215
CYP2c19-inh 0.007
CYP2c19-sub 0.863
CYP2c9-inh 0.039
CYP2c9-sub 0.047
CYP2d6-inh 0.002
CYP2d6-sub 0.066
CYP3a4-inh 0.865
CYP3a4-sub 0.358
Excretion
CL 9.481
T12 0.088
Toxicity
hERG 0.054
Ames 0.009
ROA 0.951
SkinSen 0.281
Carcinogencity 0.367
EI 0.014
Respiratory 0.988
NR-Aromatase 0.583
Antiviral Prediction
Antiviral No
Prediction 0.539031
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