Chemoinformaics analysis of Cembrane
Molecular Weight | 280.54 | nRot | 1 |
Heavy Atom Molecular Weight | 240.22 | nRig | 14 |
Exact Molecular Weight | 280.313 | nRing | 1 |
Solubility: LogS | -7.238 | nHRing | 0 |
Solubility: LogP | 8.373 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 60.0717 |
nHD | 0 | BPOL | 40.1283 |
QED | 0.481 |
Synth | 3.158 |
Natural Product Likeliness | 0.228 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.042 |
Pgp-sub | 0.024 |
HIA | 0.002 |
CACO-2 | -4.615 |
MDCK | 0.00000776 |
BBB | 0.207 |
PPB | 0.974739 |
VDSS | 2.971 |
FU | 0.0170268 |
CYP1A2-inh | 0.086 |
CYP1A2-sub | 0.198 |
CYP2c19-inh | 0.23 |
CYP2c19-sub | 0.665 |
CYP2c9-inh | 0.201 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.162 |
CYP3a4-sub | 0.197 |
CL | 6.635 |
T12 | 0.02 |
hERG | 0.059 |
Ames | 0.005 |
ROA | 0.019 |
SkinSen | 0.92 |
Carcinogencity | 0.029 |
EI | 0.96 |
Respiratory | 0.051 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.533438 |