Chemoinformaics analysis of BETA-SITOSTEROL-STEARATE


Molecular Weight 681.187 nRot 23
Heavy Atom Molecular Weight 596.515 nRig 21
Exact Molecular Weight 680.647 nRing 4
Solubility: LogS -8.397 nHRing 0
Solubility: LogP 14.082 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 133 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 0
No. of Carbon atom 47 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 136.105
nHD 0 BPOL 86.8734
QED 0.061
Synth 4.655
Natural Product Likeliness 1.672
NR-PPAR-gamma 0.048
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5
MDCK 0.00000403
BBB 0.095
PPB 1.03119
VDSS 4.562
FU 0.00450005
CYP1A2-inh 0.005
CYP1A2-sub 0.159
CYP2c19-inh 0.05
CYP2c19-sub 0.236
CYP2c9-inh 0.014
CYP2c9-sub 0.928
CYP2d6-inh 0.001
CYP2d6-sub 0.032
CYP3a4-inh 0.147
CYP3a4-sub 0.244
CL 6.311
T12 0.001
hERG 0.288
Ames 0.008
ROA 0.004
SkinSen 0.956
Carcinogencity 0.015
EI 0.008
Respiratory 0.374
NR-Aromatase 0.212
Antiviral Yes
Prediction 0.612945