Chemoinformaics analysis of  Alpha-Spinasterol-Octacosanoate


Molecular Weight 819.441 nRot 32
Heavy Atom Molecular Weight 716.625 nRig 22
Exact Molecular Weight 818.788 nRing 4
Solubility: LogS -9.058 nHRing 0
Solubility: LogP 17.963 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 161 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 102 No. of Saturated Hetero Cycles 0
No. of Carbon atom 57 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 164.807
nHD 0 BPOL 104.931
QED 0.038
Synth 5.07
Natural Product Likeliness 1.485
NR-PPAR-gamma 0.123
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.008
CACO-2 -5.238
MDCK 0.00000214
BBB 0
PPB 0.995824
VDSS 5.448
FU 0.00590559
CYP1A2-inh 0.004
CYP1A2-sub 0.127
CYP2c19-inh 0.053
CYP2c19-sub 0.059
CYP2c9-inh 0.012
CYP2c9-sub 0.929
CYP2d6-inh 0.008
CYP2d6-sub 0.013
CYP3a4-inh 0.209
CYP3a4-sub 0.13
CL 3.405
T12 0.001
hERG 0.393
Ames 0.001
ROA 0.08
SkinSen 0.98
Carcinogencity 0.002
EI 0.216
Respiratory 0.099
NR-Aromatase 0.04
Antiviral Yes
Prediction 0.68116