Chemoinformaics analysis of CALAMENENE
Molecular Weight | 202.341 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 11 |
Exact Molecular Weight | 202.172 | nRing | 2 |
Solubility: LogS | -5.954 | nHRing | 0 |
Solubility: LogP | 5.166 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 39.7194 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.622 |
Synth | 3.126 |
Natural Product Likeliness | 1.021 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.502 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.508 |
MDCK | 0.0000141 |
BBB | 0.562 |
PPB | 0.978034 |
VDSS | 2.946 |
FU | 0.0282398 |
CYP1A2-inh | 0.384 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.634 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.494 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.47 |
CYP3a4-sub | 0.794 |
CL | 7.286 |
T12 | 0.069 |
hERG | 0.046 |
Ames | 0.216 |
ROA | 0.175 |
SkinSen | 0.067 |
Carcinogencity | 0.147 |
EI | 0.669 |
Respiratory | 0.112 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.805098 |