Chemoinformaics analysis of Icosane
Molecular Weight | 282.556 | nRot | 17 |
Heavy Atom Molecular Weight | 240.22 | nRig | 0 |
Exact Molecular Weight | 282.329 | nRing | 0 |
Solubility: LogS | -7.402 | nHRing | 0 |
Solubility: LogP | 10.033 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 61.4053 |
nHD | 0 | BPOL | 42.1347 |
QED | 0.237 |
Synth | 1.063 |
Natural Product Likeliness | 0.122 |
NR-PPAR-gamma | 0.069 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.98 |
MDCK | 0.00000621 |
BBB | 0.037 |
PPB | 0.983996 |
VDSS | 4.304 |
FU | 0.0131928 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.256 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.178 |
CYP3a4-sub | 0.03 |
CL | 4.47 |
T12 | 0.033 |
hERG | 0.3 |
Ames | 0.007 |
ROA | 0.025 |
SkinSen | 0.963 |
Carcinogencity | 0.027 |
EI | 0.932 |
Respiratory | 0.412 |
NR-Aromatase | 0.076 |
Antiviral | No |
Prediction | 0.572323 |