Chemoinformaics analysis of HEPTADECAN-2-OL
Molecular Weight | 256.474 | nRot | 14 |
Heavy Atom Molecular Weight | 220.186 | nRig | 22 |
Exact Molecular Weight | 256.277 | nRing | 0 |
Solubility: LogS | -5.635 | nHRing | 0 |
Solubility: LogP | 6.949 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 53.1965 |
nHD | 1 | BPOL | 36.1155 |
QED | 0.438 |
Synth | 5.008 |
Natural Product Likeliness | 2.233 |
NR-PPAR-gamma | 0.139 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.061 |
Pgp-sub | 0 |
HIA | 0.05 |
CACO-2 | -5.074 |
MDCK | 0.00000871 |
BBB | 0.934 |
PPB | 0.975567 |
VDSS | 1.243 |
FU | 0.0249312 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.718 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.323 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.292 |
CL | 7.213 |
T12 | 0.209 |
hERG | 0.014 |
Ames | 0.042 |
ROA | 0.071 |
SkinSen | 0.439 |
Carcinogencity | 0.036 |
EI | 0.41 |
Respiratory | 0.959 |
NR-Aromatase | 0.451 |
Antiviral | Yes |
Prediction | 0.705307 |