Chemoinformaics analysis of 1-Heneicosanol
Molecular Weight | 312.582 | nRot | 19 |
Heavy Atom Molecular Weight | 268.23 | nRig | 0 |
Exact Molecular Weight | 312.339 | nRing | 0 |
Solubility: LogS | -6.976 | nHRing | 0 |
Solubility: LogP | 9.045 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 65.2109 |
nHD | 1 | BPOL | 44.1411 |
QED | 0.246 |
Synth | 1.484 |
Natural Product Likeliness | 0.341 |
NR-PPAR-gamma | 0.329 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.992 |
MDCK | 0.000009 |
BBB | 0.023 |
PPB | 0.976338 |
VDSS | 3.517 |
FU | 0.0138981 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.167 |
CYP2c19-inh | 0.222 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.063 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.029 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.025 |
CL | 5.177 |
T12 | 0.061 |
hERG | 0.325 |
Ames | 0.006 |
ROA | 0.012 |
SkinSen | 0.967 |
Carcinogencity | 0.029 |
EI | 0.92 |
Respiratory | 0.472 |
NR-Aromatase | 0.17 |
Antiviral | No |
Prediction | 0.669561 |