Chemoinformaics analysis of (R)-4-Isopropylcyclohex-2-enone
Molecular Weight | 138.21 | nRot | 1 |
Heavy Atom Molecular Weight | 124.098 | nRig | 7 |
Exact Molecular Weight | 138.104 | nRing | 1 |
Solubility: LogS | -1.571 | nHRing | 0 |
Solubility: LogP | 2.012 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 25.1671 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.508 |
Synth | 3.09 |
Natural Product Likeliness | 2.279 |
NR-PPAR-gamma | 0.085 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.04 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.361 |
MDCK | 0.000026 |
BBB | 0.996 |
PPB | 0.62807 |
VDSS | 0.942 |
FU | 0.284553 |
CYP1A2-inh | 0.366 |
CYP1A2-sub | 0.527 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.702 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.789 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.258 |
CL | 8.293 |
T12 | 0.869 |
hERG | 0.005 |
Ames | 0.236 |
ROA | 0.037 |
SkinSen | 0.103 |
Carcinogencity | 0.946 |
EI | 0.889 |
Respiratory | 0.794 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.950797 |