Chemoinformaics analysis of  Alpha-Spinasterol-Palmitate


Molecular Weight 651.117 nRot 20
Heavy Atom Molecular Weight 572.493 nRig 22
Exact Molecular Weight 650.6 nRing 4
Solubility: LogS -8.321 nHRing 0
Solubility: LogP 13.218 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 125 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 128.764
nHD 0 BPOL 80.8541
QED 0.074
Synth 4.833
Natural Product Likeliness 1.864
NR-PPAR-gamma 0.263
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.028
HIA 0.008
CACO-2 -4.96
MDCK 0.0000149
BBB 0.002
PPB 0.913024
VDSS 3.633
FU 0.00731878
CYP1A2-inh 0.018
CYP1A2-sub 0.157
CYP2c19-inh 0.085
CYP2c19-sub 0.26
CYP2c9-inh 0.062
CYP2c9-sub 0.535
CYP2d6-inh 0.099
CYP2d6-sub 0.07
CYP3a4-inh 0.702
CYP3a4-sub 0.372
CL 3.834
T12 0.004
hERG 0.376
Ames 0.002
ROA 0.179
SkinSen 0.962
Carcinogencity 0.006
EI 0.065
Respiratory 0.36
NR-Aromatase 0.068
Antiviral Yes
Prediction 0.602179