Chemoinformaics analysis of Salvipisone
Molecular Weight | 312.409 | nRot | 5 |
Heavy Atom Molecular Weight | 288.217 | nRig | 14 |
Exact Molecular Weight | 312.173 | nRing | 2 |
Solubility: LogS | -4.109 | nHRing | 0 |
Solubility: LogP | 5.304 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 51.809 |
nHD | 1 | BPOL | 25.813 |
QED | 0.46 |
Synth | 3.489 |
Natural Product Likeliness | 0.806 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.044 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.953 |
MDCK | 0.0000112 |
BBB | 0.009 |
PPB | 0.973712 |
VDSS | 1.001 |
FU | 0.0332699 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.762 |
CYP2c19-inh | 0.159 |
CYP2c19-sub | 0.124 |
CYP2c9-inh | 0.342 |
CYP2c9-sub | 0.707 |
CYP2d6-inh | 0.631 |
CYP2d6-sub | 0.37 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.112 |
CL | 5.401 |
T12 | 0.746 |
hERG | 0.007 |
Ames | 0.599 |
ROA | 0.319 |
SkinSen | 0.935 |
Carcinogencity | 0.608 |
EI | 0.89 |
Respiratory | 0.739 |
NR-Aromatase | 0.151 |
Antiviral | No |
Prediction | 0.756856 |