Chemoinformaics analysis of 1-Bromopentadecane
Molecular Weight | 291.317 | nRot | 13 |
Heavy Atom Molecular Weight | 260.069 | nRig | 1 |
Exact Molecular Weight | 290.161 | nRing | 0 |
Solubility: LogS | -0.859 | nHRing | 0 |
Solubility: LogP | 1.594 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | 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 | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 48.7706 |
nHD | 0 | BPOL | 32.4794 |
QED | 0.53 |
Synth | 2.649 |
Natural Product Likeliness | 2.57 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.394 |
HIA | 0.004 |
CACO-2 | -4.113 |
MDCK | 0.000113715 |
BBB | 0.951 |
PPB | 0.296004 |
VDSS | 1.024 |
FU | 0.658025 |
CYP1A2-inh | 0.315 |
CYP1A2-sub | 0.551 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.545 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.617 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.174 |
CL | 9.809 |
T12 | 0.851 |
hERG | 0.011 |
Ames | 0.024 |
ROA | 0.02 |
SkinSen | 0.805 |
Carcinogencity | 0.277 |
EI | 0.996 |
Respiratory | 0.083 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.754051 |