Chemoinformaics analysis of 1-Decane
Molecular Weight | 230.355 | nRot | 2 |
Heavy Atom Molecular Weight | 208.179 | nRig | 17 |
Exact Molecular Weight | 230.178 | nRing | 3 |
Solubility: LogS | -1.378 | nHRing | 2 |
Solubility: LogP | 1.95 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 41.9194 |
nHD | 1 | BPOL | 24.3506 |
QED | 0.839 |
Synth | 3.472 |
Natural Product Likeliness | -0.543 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.972 |
HIA | 0.018 |
CACO-2 | -4.81 |
MDCK | 0.00000488 |
BBB | 0.964 |
PPB | 0.503519 |
VDSS | 2.149 |
FU | 0.435101 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.988 |
CYP2d6-sub | 0.772 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.602 |
CL | 14.545 |
T12 | 0.512 |
hERG | 0.834 |
Ames | 0.097 |
ROA | 0.262 |
SkinSen | 0.926 |
Carcinogencity | 0.083 |
EI | 0.014 |
Respiratory | 0.929 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.807968 |