Chemoinformaics analysis of n – pentadecanol
Molecular Weight | 228.42 | nRot | 13 |
Heavy Atom Molecular Weight | 196.164 | nRig | 0 |
Exact Molecular Weight | 228.245 | nRing | 0 |
Solubility: LogS | -6.236 | nHRing | 0 |
Solubility: LogP | 6.298 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 47.1894 |
nHD | 1 | BPOL | 32.1026 |
QED | 0.436 |
Synth | 1.555 |
Natural Product Likeliness | 0.469 |
NR-PPAR-gamma | 0.209 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.674 |
MDCK | 0.0000167 |
BBB | 0.218 |
PPB | 0.97361 |
VDSS | 2.52 |
FU | 0.0171928 |
CYP1A2-inh | 0.547 |
CYP1A2-sub | 0.2 |
CYP2c19-inh | 0.393 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.155 |
CYP3a4-sub | 0.048 |
CL | 5.95 |
T12 | 0.179 |
hERG | 0.199 |
Ames | 0.006 |
ROA | 0.024 |
SkinSen | 0.95 |
Carcinogencity | 0.048 |
EI | 0.942 |
Respiratory | 0.501 |
NR-Aromatase | 0.102 |
Antiviral | Yes |
Prediction | 0.745274 |