Chemoinformaics analysis of Curzerene
Molecular Weight | 216.324 | nRot | 2 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 216.151 | nRing | 2 |
Solubility: LogS | -4.562 | nHRing | 1 |
Solubility: LogP | 4.448 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 39.1879 |
nHD | 0 | BPOL | 21.8001 |
QED | 0.679 |
Synth | 4.379 |
Natural Product Likeliness | 2.922 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.909 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.66 |
MDCK | 0.0000274 |
BBB | 0.248 |
PPB | 0.938844 |
VDSS | 2.468 |
FU | 0.0393426 |
CYP1A2-inh | 0.461 |
CYP1A2-sub | 0.671 |
CYP2c19-inh | 0.455 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.258 |
CYP2c9-sub | 0.657 |
CYP2d6-inh | 0.644 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.812 |
CYP3a4-sub | 0.389 |
CL | 9.713 |
T12 | 0.124 |
hERG | 0.018 |
Ames | 0.01 |
ROA | 0.197 |
SkinSen | 0.046 |
Carcinogencity | 0.563 |
EI | 0.103 |
Respiratory | 0.894 |
NR-Aromatase | 0.403 |
Antiviral | Yes |
Prediction | 0.793479 |