Chemoinformaics analysis of 7,7-DIMETHYLBICYCLO[4.1.0]HEPT-2-ENE-3-CARBALDEHYDE
Molecular Weight | 150.221 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 14 |
Exact Molecular Weight | 150.104 | nRing | 2 |
Solubility: LogS | -5.35 | nHRing | 0 |
Solubility: LogP | 4.154 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | 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 | 1 | APOL | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.605 |
Synth | 5.372 |
Natural Product Likeliness | 3.014 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.498 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.703 |
MDCK | 0.0000188 |
BBB | 0.074 |
PPB | 0.957068 |
VDSS | 1.215 |
FU | 0.0257761 |
CYP1A2-inh | 0.286 |
CYP1A2-sub | 0.734 |
CYP2c19-inh | 0.743 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.504 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.808 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.44 |
CL | 8.448 |
T12 | 0.101 |
hERG | 0.021 |
Ames | 0.02 |
ROA | 0.19 |
SkinSen | 0.158 |
Carcinogencity | 0.078 |
EI | 0.078 |
Respiratory | 0.964 |
NR-Aromatase | 0.417 |
Antiviral | No |
Prediction | 0.936847 |