Chemoinformaics analysis of 2-Methyloctadecane
Molecular Weight | 268.529 | nRot | 15 |
Heavy Atom Molecular Weight | 228.209 | nRig | 0 |
Exact Molecular Weight | 268.313 | nRing | 0 |
Solubility: LogS | -7.304 | nHRing | 0 |
Solubility: LogP | 9.399 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 58.4017 |
nHD | 0 | BPOL | 40.1283 |
QED | 0.269 |
Synth | 1.581 |
Natural Product Likeliness | 0.351 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.819 |
MDCK | 0.00000651 |
BBB | 0.083 |
PPB | 0.982062 |
VDSS | 3.996 |
FU | 0.0161604 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.294 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.021 |
CYP3a4-inh | 0.172 |
CYP3a4-sub | 0.048 |
CL | 4.709 |
T12 | 0.038 |
hERG | 0.211 |
Ames | 0.007 |
ROA | 0.024 |
SkinSen | 0.954 |
Carcinogencity | 0.029 |
EI | 0.936 |
Respiratory | 0.342 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.562661 |