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

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Chemoinformaics analysis of Samogenin


Physiochemical Properties
Molecular Weight 432.645 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 30
Exact Molecular Weight 432.324 nRing 6
Solubility: LogS -5.031 nHRing 2
Solubility: LogP 4.636 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 77.6369
nHD 2 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.579
Synth 5.384
Natural Product Likeliness 3.293
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.248
Pgp-sub 0.002
HIA 0.011
CACO-2 -4.86
Distribution
MDCK 0.0000913
BBB 0.622
PPB 0.970472
VDSS 1.546
Metabolism
FU 0.0198117
CYP1A2-inh 0.011
CYP1A2-sub 0.395
CYP2c19-inh 0.026
CYP2c19-sub 0.914
CYP2c9-inh 0.104
CYP2c9-sub 0.193
CYP2d6-inh 0
CYP2d6-sub 0.869
CYP3a4-inh 0.073
CYP3a4-sub 0.266
Excretion
CL 25.244
T12 0.041
Toxicity
hERG 0.11
Ames 0.064
ROA 0.474
SkinSen 0.895
Carcinogencity 0.026
EI 0.009
Respiratory 0.624
NR-Aromatase 0.032
Antiviral Prediction
Antiviral Yes
Prediction 0.733435
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