Chemoinformaics analysis of (+)-3-Carene, 10-(acetylmethyl)-
Molecular Weight | 192.302 | nRot | 3 |
Heavy Atom Molecular Weight | 172.142 | nRig | 9 |
Exact Molecular Weight | 192.151 | nRing | 2 |
Solubility: LogS | -3.597 | nHRing | 0 |
Solubility: LogP | 2.99 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.8479 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.627 |
Synth | 3.733 |
Natural Product Likeliness | 1.954 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.424 |
MDCK | 0.0000187 |
BBB | 0.938 |
PPB | 0.914099 |
VDSS | 1.122 |
FU | 0.0712554 |
CYP1A2-inh | 0.301 |
CYP1A2-sub | 0.571 |
CYP2c19-inh | 0.319 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.34 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.82 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.23 |
CL | 11.349 |
T12 | 0.324 |
hERG | 0.005 |
Ames | 0.003 |
ROA | 0.01 |
SkinSen | 0.281 |
Carcinogencity | 0.721 |
EI | 0.749 |
Respiratory | 0.07 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.648568 |