Chemoinformaics analysis of HEXYL-METHYL-PHTHALATE
Molecular Weight | 264.321 | nRot | 7 |
Heavy Atom Molecular Weight | 244.161 | nRig | 8 |
Exact Molecular Weight | 264.136 | nRing | 1 |
Solubility: LogS | -4.479 | nHRing | 0 |
Solubility: LogP | 3.964 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 41.5939 |
nHD | 0 | BPOL | 25.2721 |
QED | 0.56 |
Synth | 1.682 |
Natural Product Likeliness | -0.114 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.203 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.535 |
MDCK | 0.0000319 |
BBB | 0.131 |
PPB | 0.922219 |
VDSS | 1.533 |
FU | 0.0342681 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.681 |
CYP2c19-inh | 0.928 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.833 |
CYP2c9-sub | 0.803 |
CYP2d6-inh | 0.249 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.469 |
CYP3a4-sub | 0.124 |
CL | 11.416 |
T12 | 0.377 |
hERG | 0.221 |
Ames | 0.006 |
ROA | 0.003 |
SkinSen | 0.696 |
Carcinogencity | 0.053 |
EI | 0.989 |
Respiratory | 0.048 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.746193 |