Chemoinformaics analysis of epi-Laurenene
Molecular Weight | 236.399 | nRot | 2 |
Heavy Atom Molecular Weight | 208.175 | nRig | 21 |
Exact Molecular Weight | 236.214 | nRing | 2 |
Solubility: LogS | -5.315 | nHRing | 0 |
Solubility: LogP | 5.984 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 46.1922 |
nHD | 1 | BPOL | 28.0898 |
QED | 0.474 |
Synth | 4.796 |
Natural Product Likeliness | 2.971 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.137 |
Pgp-sub | 0.011 |
HIA | 0.014 |
CACO-2 | -4.712 |
MDCK | 0.0000148 |
BBB | 0.738 |
PPB | 0.987577 |
VDSS | 1.171 |
FU | 0.0192364 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.669 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.953 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.204 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.582 |
CYP3a4-inh | 0.337 |
CYP3a4-sub | 0.836 |
CL | 12.966 |
T12 | 0.02 |
hERG | 0.01 |
Ames | 0.03 |
ROA | 0.396 |
SkinSen | 0.011 |
Carcinogencity | 0.03 |
EI | 0.007 |
Respiratory | 0.683 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.85562 |