Chemoinformaics analysis of beta-Sitosterol Behenate


Molecular Weight 737.295 nRot 27
Heavy Atom Molecular Weight 644.559 nRig 21
Exact Molecular Weight 736.71 nRing 4
Solubility: LogS -8.671 nHRing 0
Solubility: LogP 15.666 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 145 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 92 No. of Saturated Hetero Cycles 0
No. of Carbon atom 51 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 148.119
nHD 0 BPOL 94.899
QED 0.048
Synth 4.745
Natural Product Likeliness 1.546
NR-PPAR-gamma 0.033
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.152
MDCK 0.00000256
BBB 0.045
PPB 1.05803
VDSS 5.129
FU 0.00330184
CYP1A2-inh 0.003
CYP1A2-sub 0.143
CYP2c19-inh 0.042
CYP2c19-sub 0.087
CYP2c9-inh 0.008
CYP2c9-sub 0.953
CYP2d6-inh 0
CYP2d6-sub 0.018
CYP3a4-inh 0.118
CYP3a4-sub 0.168
CL 5.804
T12 0
hERG 0.309
Ames 0.008
ROA 0.003
SkinSen 0.968
Carcinogencity 0.011
EI 0.008
Respiratory 0.263
NR-Aromatase 0.154
Antiviral Yes
Prediction 0.644529