Chemoinformaics analysis of Selina-3,7(11)-diene
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 12 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -5.157 | nHRing | 0 |
Solubility: LogP | 5.547 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.494 |
Synth | 4.12 |
Natural Product Likeliness | 3.246 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.184 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.5 |
MDCK | 0.0000129 |
BBB | 0.253 |
PPB | 0.97834 |
VDSS | 5.773 |
FU | 0.027617 |
CYP1A2-inh | 0.42 |
CYP1A2-sub | 0.516 |
CYP2c19-inh | 0.315 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.342 |
CYP2c9-sub | 0.682 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.441 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.24 |
CL | 16.408 |
T12 | 0.086 |
hERG | 0.021 |
Ames | 0.006 |
ROA | 0.017 |
SkinSen | 0.217 |
Carcinogencity | 0.181 |
EI | 0.907 |
Respiratory | 0.074 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.904931 |