Chemoinformaics analysis of TARAXASTEROL-PALMITATE


Molecular Weight 665.144 nRot 15
Heavy Atom Molecular Weight 584.504 nRig 28
Exact Molecular Weight 664.616 nRing 5
Solubility: LogS -8.027 nHRing 0
Solubility: LogP 12.878 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 128 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 46 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 131.767
nHD 0 BPOL 82.8606
QED 0.099
Synth 4.937
Natural Product Likeliness 2.212
NR-PPAR-gamma 0.059
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.134
MDCK 0.00000349
BBB 0.248
PPB 1.01075
VDSS 3.412
FU 0.0105075
CYP1A2-inh 0.006
CYP1A2-sub 0.182
CYP2c19-inh 0.055
CYP2c19-sub 0.882
CYP2c9-inh 0.014
CYP2c9-sub 0.783
CYP2d6-inh 0.008
CYP2d6-sub 0.129
CYP3a4-inh 0.181
CYP3a4-sub 0.231
CL 5.942
T12 0.001
hERG 0.069
Ames 0.017
ROA 0.14
SkinSen 0.915
Carcinogencity 0.003
EI 0.222
Respiratory 0.366
NR-Aromatase 0.262
Antiviral Yes
Prediction 0.691415