Chemoinformaics analysis of Sphingosines
Molecular Weight | 403.612 | nRot | 2 |
Heavy Atom Molecular Weight | 398.572 | nRig | 18 |
Exact Molecular Weight | 401.876 | nRing | 3 |
Solubility: LogS | -6.922 | nHRing | 1 |
Solubility: LogP | 4.764 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 38.609 |
nHD | 0 | BPOL | 14.819 |
QED | 0.765 |
Synth | 3.203 |
Natural Product Likeliness | -0.548 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.319 |
MDCK | 0.000013 |
BBB | 0.008 |
PPB | 1.02746 |
VDSS | 0.386 |
FU | 0.00608946 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.923 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.873 |
CYP2c9-sub | 0.736 |
CYP2d6-inh | 0.822 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.332 |
CYP3a4-sub | 0.103 |
CL | 1.387 |
T12 | 0.027 |
hERG | 0.016 |
Ames | 0.796 |
ROA | 0.872 |
SkinSen | 0.78 |
Carcinogencity | 0.87 |
EI | 0.942 |
Respiratory | 0.159 |
NR-Aromatase | 0.312 |
Antiviral | Yes |
Prediction | 0.84426 |