Chemoinformaics analysis of Levopimaradiene
Molecular Weight | 272.476 | nRot | 1 |
Heavy Atom Molecular Weight | 240.22 | nRig | 16 |
Exact Molecular Weight | 272.25 | nRing | 3 |
Solubility: LogS | -6.128 | nHRing | 0 |
Solubility: LogP | 6.333 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | 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 | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 54.7374 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.537 |
Synth | 4.028 |
Natural Product Likeliness | 3.008 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.006 |
HIA | 0.006 |
CACO-2 | -4.817 |
MDCK | 0.00000874 |
BBB | 0.049 |
PPB | 0.977495 |
VDSS | 1.865 |
FU | 0.0195167 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.403 |
CYP2c19-inh | 0.463 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.365 |
CYP2c9-sub | 0.285 |
CYP2d6-inh | 0.372 |
CYP2d6-sub | 0.523 |
CYP3a4-inh | 0.708 |
CYP3a4-sub | 0.589 |
CL | 6.037 |
T12 | 0.097 |
hERG | 0.061 |
Ames | 0.008 |
ROA | 0.146 |
SkinSen | 0.925 |
Carcinogencity | 0.372 |
EI | 0.925 |
Respiratory | 0.954 |
NR-Aromatase | 0.248 |
Antiviral | No |
Prediction | 0.646042 |