Chemoinformaics analysis of BETA-SITOSTERYL PALMITATE


Molecular Weight 653.133 nRot 21
Heavy Atom Molecular Weight 572.493 nRig 21
Exact Molecular Weight 652.616 nRing 4
Solubility: LogS -8.265 nHRing 0
Solubility: LogP 13.29 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 127 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 80 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 130.097
nHD 0 BPOL 82.8606
QED 0.07
Synth 4.614
Natural Product Likeliness 1.743
NR-PPAR-gamma 0.053
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.923
MDCK 0.0000048
BBB 0.135
PPB 1.018
VDSS 4.28
FU 0.00524709
CYP1A2-inh 0.006
CYP1A2-sub 0.167
CYP2c19-inh 0.053
CYP2c19-sub 0.395
CYP2c9-inh 0.019
CYP2c9-sub 0.907
CYP2d6-inh 0.001
CYP2d6-sub 0.042
CYP3a4-inh 0.164
CYP3a4-sub 0.302
CL 6.67
T12 0.001
hERG 0.276
Ames 0.009
ROA 0.004
SkinSen 0.949
Carcinogencity 0.018
EI 0.008
Respiratory 0.437
NR-Aromatase 0.236
Antiviral Yes
Prediction 0.595551