Chemoinformaics analysis of Carvyl-6,7-Oxide-Acetate
Molecular Weight | 194.274 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 8 |
Exact Molecular Weight | 194.131 | nRing | 1 |
Solubility: LogS | -2.606 | nHRing | 0 |
Solubility: LogP | 2.993 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 33.6463 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.499 |
Synth | 3.592 |
Natural Product Likeliness | 2.648 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.012 |
CACO-2 | -4.312 |
MDCK | 0.000024 |
BBB | 0.978 |
PPB | 0.671867 |
VDSS | 1.586 |
FU | 0.2547 |
CYP1A2-inh | 0.238 |
CYP1A2-sub | 0.171 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.808 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.794 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.293 |
CL | 8.186 |
T12 | 0.334 |
hERG | 0.014 |
Ames | 0.013 |
ROA | 0.015 |
SkinSen | 0.136 |
Carcinogencity | 0.652 |
EI | 0.956 |
Respiratory | 0.735 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.656494 |