Chemoinformaics analysis of BUTANE-1-4-DIOIACID
Molecular Weight | 170.252 | nRot | 6 |
Heavy Atom Molecular Weight | 152.108 | nRig | 2 |
Exact Molecular Weight | 170.131 | nRing | 0 |
Solubility: LogS | -3.169 | nHRing | 0 |
Solubility: LogP | 3.363 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.348 |
Synth | 2.334 |
Natural Product Likeliness | 1.24 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.018 |
HIA | 0.003 |
CACO-2 | -4.214 |
MDCK | 0.0000387 |
BBB | 0.612 |
PPB | 0.865997 |
VDSS | 0.943 |
FU | 0.179248 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.37 |
CYP2c19-inh | 0.709 |
CYP2c19-sub | 0.434 |
CYP2c9-inh | 0.23 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.313 |
CYP3a4-inh | 0.157 |
CYP3a4-sub | 0.187 |
CL | 13.314 |
T12 | 0.803 |
hERG | 0.063 |
Ames | 0.023 |
ROA | 0.023 |
SkinSen | 0.94 |
Carcinogencity | 0.586 |
EI | 0.987 |
Respiratory | 0.146 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.955674 |