Chemoinformaics analysis of 3-BUTYLPHTHALIDE
Molecular Weight | 190.242 | nRot | 3 |
Heavy Atom Molecular Weight | 176.13 | nRig | 11 |
Exact Molecular Weight | 190.099 | nRing | 2 |
Solubility: LogS | -2.696 | nHRing | 1 |
Solubility: LogP | 3.226 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 30.9791 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.684 |
Synth | 2.557 |
Natural Product Likeliness | 0.826 |
NR-PPAR-gamma | 0.62 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.503 |
MDCK | 0.0000238 |
BBB | 0.216 |
PPB | 0.950766 |
VDSS | 1.857 |
FU | 0.045292 |
CYP1A2-inh | 0.768 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.885 |
CYP2c19-sub | 0.602 |
CYP2c9-inh | 0.711 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.198 |
CYP3a4-sub | 0.214 |
CL | 6.61 |
T12 | 0.304 |
hERG | 0.022 |
Ames | 0.074 |
ROA | 0.101 |
SkinSen | 0.412 |
Carcinogencity | 0.49 |
EI | 0.975 |
Respiratory | 0.12 |
NR-Aromatase | 0.061 |
Antiviral | No |
Prediction | 0.641178 |