Chemoinformaics analysis of 1-ethynyl-Cyclohexanol
Molecular Weight | 124.183 | nRot | 0 |
Heavy Atom Molecular Weight | 112.087 | nRig | 7 |
Exact Molecular Weight | 124.089 | nRing | 1 |
Solubility: LogS | -1.427 | nHRing | 0 |
Solubility: LogP | 1.433 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 22.1635 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.483 |
Synth | 2.89 |
Natural Product Likeliness | 0.517 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.334 |
MDCK | 0.0000251 |
BBB | 0.998 |
PPB | 0.711629 |
VDSS | 1.171 |
FU | 0.0777365 |
CYP1A2-inh | 0.473 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.578 |
CYP2c19-sub | 0.848 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.175 |
CYP2d6-sub | 0.429 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.14 |
CL | 6.79 |
T12 | 0.51 |
hERG | 0.015 |
Ames | 0.064 |
ROA | 0.456 |
SkinSen | 0.124 |
Carcinogencity | 0.871 |
EI | 0.988 |
Respiratory | 0.947 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.950284 |