Chemoinformaics analysis of sabinyl Acetate
Molecular Weight | 194.274 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 9 |
Exact Molecular Weight | 194.131 | nRing | 2 |
Solubility: LogS | -2.532 | nHRing | 0 |
Solubility: LogP | 2.168 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
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 | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
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 | 4.426 |
Natural Product Likeliness | 3.072 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.009 |
CACO-2 | -4.458 |
MDCK | 0.0000231 |
BBB | 0.931 |
PPB | 0.475573 |
VDSS | 1.13 |
FU | 0.568643 |
CYP1A2-inh | 0.153 |
CYP1A2-sub | 0.152 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.203 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.328 |
CYP3a4-inh | 0.157 |
CYP3a4-sub | 0.28 |
CL | 5.628 |
T12 | 0.098 |
hERG | 0.006 |
Ames | 0.049 |
ROA | 0.315 |
SkinSen | 0.042 |
Carcinogencity | 0.814 |
EI | 0.935 |
Respiratory | 0.924 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.605669 |