Chemoinformaics analysis of Mercapto-p-menthan-3-one, cis-
Molecular Weight | 186.32 | nRot | 1 |
Heavy Atom Molecular Weight | 168.176 | nRig | 7 |
Exact Molecular Weight | 186.108 | nRing | 1 |
Solubility: LogS | -1.713 | nHRing | 0 |
Solubility: LogP | 1.952 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 2 | APOL | 32.4043 |
nHD | 1 | BPOL | 21.3857 |
QED | 0.623 |
Synth | 4.331 |
Natural Product Likeliness | 1.782 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.285 |
MDCK | 0.0000203 |
BBB | 0.235 |
PPB | 0.95936 |
VDSS | 1.25 |
FU | 0.0710004 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.48 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.373 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.236 |
CYP3a4-inh | 0.131 |
CYP3a4-sub | 0.427 |
CL | 16.08 |
T12 | 0.623 |
hERG | 0.008 |
Ames | 0.006 |
ROA | 0.185 |
SkinSen | 0.206 |
Carcinogencity | 0.904 |
EI | 0.189 |
Respiratory | 0.063 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.930817 |