Chemoinformaics analysis of 1-pentylcyclohexa-1,3-diene
Molecular Weight | 150.265 | nRot | 4 |
Heavy Atom Molecular Weight | 132.121 | nRig | 6 |
Exact Molecular Weight | 150.141 | nRing | 1 |
Solubility: LogS | -3.907 | nHRing | 0 |
Solubility: LogP | 4.057 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 30.3723 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.534 |
Synth | 2.615 |
Natural Product Likeliness | 1.685 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.636 |
Pgp-sub | 0.046 |
HIA | 0.003 |
CACO-2 | -4.567 |
MDCK | 0.0000155 |
BBB | 0.692 |
PPB | 0.9563 |
VDSS | 3.628 |
FU | 0.0437 |
CYP1A2-inh | 0.769 |
CYP1A2-sub | 0.851 |
CYP2c19-inh | 0.342 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.194 |
CYP2c9-sub | 0.825 |
CYP2d6-inh | 0.528 |
CYP2d6-sub | 0.88 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.305 |
CL | 0.838 |
T12 | 0.59 |
hERG | 0.145 |
Ames | 0.019 |
ROA | 0.077 |
SkinSen | 0.963 |
Carcinogencity | 0.736 |
EI | 0.979 |
Respiratory | 0.964 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.832875 |