Chemoinformaics analysis of Cyclohexadecane
Molecular Weight | 224.432 | nRot | 0 |
Heavy Atom Molecular Weight | 192.176 | nRig | 15 |
Exact Molecular Weight | 224.25 | nRing | 1 |
Solubility: LogS | -0.751 | nHRing | 0 |
Solubility: LogP | -0.475 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 48.0574 |
nHD | 0 | BPOL | 32.1026 |
QED | 0.163 |
Synth | 4.085 |
Natural Product Likeliness | 0.986 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.975 |
CACO-2 | -5.745 |
MDCK | 0.0000318 |
BBB | 0.175 |
PPB | 0.862557 |
VDSS | 1.035 |
FU | 0.188551 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.008 |
CL | 0.633 |
T12 | 0.411 |
hERG | 0.008 |
Ames | 0.024 |
ROA | 0.549 |
SkinSen | 0.061 |
Carcinogencity | 0.063 |
EI | 0.008 |
Respiratory | 0.082 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.690811 |