Chemoinformaics analysis of ?-himachalene
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 12 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -6.341 | nHRing | 0 |
Solubility: LogP | 6.014 | 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 | 0 |
No. of Hydrogen atom | 24 | 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 | 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 | 3.658 |
Natural Product Likeliness | 2.627 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.946 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.598 |
MDCK | 0.0000141 |
BBB | 0.096 |
PPB | 0.970468 |
VDSS | 6.587 |
FU | 0.022566 |
CYP1A2-inh | 0.327 |
CYP1A2-sub | 0.571 |
CYP2c19-inh | 0.498 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.43 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.48 |
CYP3a4-inh | 0.221 |
CYP3a4-sub | 0.243 |
CL | 4.229 |
T12 | 0.052 |
hERG | 0.005 |
Ames | 0.011 |
ROA | 0.057 |
SkinSen | 0.042 |
Carcinogencity | 0.056 |
EI | 0.375 |
Respiratory | 0.872 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.901264 |