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

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Chemoinformaics analysis of Solagenin


Physiochemical Properties
Molecular Weight 430.629 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 31
Exact Molecular Weight 430.308 nRing 6
Solubility: LogS -4.607 nHRing 2
Solubility: LogP 4.641 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 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 42 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 76.3033
nHD 1 BPOL 46.4747
Medicinal Chemistry Properties
QED 0.589
Synth 5.407
Natural Product Likeliness 3.262
NR-PPAR-gamma 0.274
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.686
HIA 0.009
CACO-2 -4.805
Distribution
MDCK 0.0000199
BBB 0.755
PPB 0.626611
VDSS 1.651
Metabolism
FU 0.128413
CYP1A2-inh 0.033
CYP1A2-sub 0.606
CYP2c19-inh 0.028
CYP2c19-sub 0.715
CYP2c9-inh 0.105
CYP2c9-sub 0.042
CYP2d6-inh 0.004
CYP2d6-sub 0.227
CYP3a4-inh 0.386
CYP3a4-sub 0.228
Excretion
CL 17.931
T12 0.558
Toxicity
hERG 0.982
Ames 0.08
ROA 0.195
SkinSen 0.954
Carcinogencity 0.675
EI 0.253
Respiratory 0.978
NR-Aromatase 0.252
Antiviral Prediction
Antiviral Yes
Prediction 0.748129
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