Chemoinformaics analysis of BUTYLISOBUTYLPHTHALATE
Molecular Weight | 278.348 | nRot | 7 |
Heavy Atom Molecular Weight | 256.172 | nRig | 8 |
Exact Molecular Weight | 278.152 | nRing | 1 |
Solubility: LogS | -4.384 | nHRing | 0 |
Solubility: LogP | 4.187 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 44.5974 |
nHD | 0 | BPOL | 27.2786 |
QED | 0.566 |
Synth | 1.831 |
Natural Product Likeliness | -0.31 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.418 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.428 |
MDCK | 0.0000291 |
BBB | 0.042 |
PPB | 0.932223 |
VDSS | 1.258 |
FU | 0.0321591 |
CYP1A2-inh | 0.799 |
CYP1A2-sub | 0.385 |
CYP2c19-inh | 0.911 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.828 |
CYP2c9-sub | 0.46 |
CYP2d6-inh | 0.1 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.137 |
CL | 12.178 |
T12 | 0.429 |
hERG | 0.123 |
Ames | 0.007 |
ROA | 0.004 |
SkinSen | 0.676 |
Carcinogencity | 0.089 |
EI | 0.985 |
Respiratory | 0.032 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.702881 |