Chemoinformaics analysis of Cyclohexadecane
Molecular Weight | 224.432 | nRot | 0 |
Heavy Atom Molecular Weight | 192.176 | nRig | 16 |
Exact Molecular Weight | 224.25 | nRing | 1 |
Solubility: LogS | -7.003 | nHRing | 0 |
Solubility: LogP | 8.343 | 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 | 0.457 |
Synth | 1 |
Natural Product Likeliness | -0.015 |
NR-PPAR-gamma | 0.175 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.983 |
MDCK | 0.0000111 |
BBB | 0.113 |
PPB | 0.981335 |
VDSS | 3.871 |
FU | 0.0135371 |
CYP1A2-inh | 0.225 |
CYP1A2-sub | 0.179 |
CYP2c19-inh | 0.328 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.235 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.159 |
CYP3a4-sub | 0.037 |
CL | 3.948 |
T12 | 0.061 |
hERG | 0.271 |
Ames | 0.026 |
ROA | 0.032 |
SkinSen | 0.965 |
Carcinogencity | 0.047 |
EI | 0.946 |
Respiratory | 0.748 |
NR-Aromatase | 0.094 |
Antiviral | Yes |
Prediction | 0.690811 |