Chemoinformaics analysis of  Alpha-Spinasterol-Saponin


Molecular Weight 1163.35 nRot 18
Heavy Atom Molecular Weight 1068.6 nRig 51
Exact Molecular Weight 1162.61 nRing 9
Solubility: LogS -2.841 nHRing 5
Solubility: LogP 1.738 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 175 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 81 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 5
No. of Carbon atom 57 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 24 No. of Arom Bond 0
nHA 24 APOL 177.117
nHD 14 BPOL 111.661
QED 0.067
Synth 7.13
Natural Product Likeliness 1.765
NR-PPAR-gamma 0.047
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.049
Pgp-sub 0.998
HIA 0.999
CACO-2 -6.278
MDCK 0.000509653
BBB 0.003
PPB 0.706757
VDSS -0.204
FU 0.0947434
CYP1A2-inh 0
CYP1A2-sub 0.067
CYP2c19-inh 0.001
CYP2c19-sub 0.056
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0.001
CYP2d6-sub 0.037
CYP3a4-inh 0.032
CYP3a4-sub 0.017
CL -0.128
T12 0.725
hERG 0.155
Ames 0.076
ROA 0.07
SkinSen 0.785
Carcinogencity 0.012
EI 0.007
Respiratory 0.306
NR-Aromatase 0.481
Antiviral Yes
Prediction 0.861032