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Chemoinformaics analysis of Solanolactoside B


Physiochemical Properties
Molecular Weight 640.767 nRot 4
Heavy Atom Molecular Weight 588.351 nRig 37
Exact Molecular Weight 640.346 nRing 7
Solubility: LogS -3.504 nHRing 3
Solubility: LogP 0.553 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 97 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 99.4072
nHD 6 BPOL 61.7148
Medicinal Chemistry Properties
QED 0.185
Synth 5.663
Natural Product Likeliness 2.615
NR-PPAR-gamma 0.072
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.065
HIA 0.904
CACO-2 -5.325
Distribution
MDCK 0.000129532
BBB 0.057
PPB 0.460877
VDSS 0.563
Metabolism
FU 0.252567
CYP1A2-inh 0
CYP1A2-sub 0.136
CYP2c19-inh 0.002
CYP2c19-sub 0.414
CYP2c9-inh 0.001
CYP2c9-sub 0.067
CYP2d6-inh 0
CYP2d6-sub 0.137
CYP3a4-inh 0.023
CYP3a4-sub 0.114
Excretion
CL 1.186
T12 0.07
Toxicity
hERG 0.037
Ames 0.085
ROA 0.741
SkinSen 0.011
Carcinogencity 0.034
EI 0.003
Respiratory 0.182
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.816238
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