Chemoinformaics analysis of 2-Pentadecanol
Molecular Weight | 228.42 | nRot | 12 |
Heavy Atom Molecular Weight | 196.164 | nRig | 0 |
Exact Molecular Weight | 228.245 | nRing | 0 |
Solubility: LogS | -5.403 | nHRing | 0 |
Solubility: LogP | 6.005 | 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 | 0.462 |
Synth | 2.238 |
Natural Product Likeliness | 0.796 |
NR-PPAR-gamma | 0.302 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.123 |
HIA | 0.004 |
CACO-2 | -4.592 |
MDCK | 0.0000175 |
BBB | 0.293 |
PPB | 0.974154 |
VDSS | 1.644 |
FU | 0.0206485 |
CYP1A2-inh | 0.594 |
CYP1A2-sub | 0.216 |
CYP2c19-inh | 0.422 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.152 |
CYP3a4-sub | 0.063 |
CL | 5.853 |
T12 | 0.184 |
hERG | 0.128 |
Ames | 0.008 |
ROA | 0.018 |
SkinSen | 0.923 |
Carcinogencity | 0.042 |
EI | 0.965 |
Respiratory | 0.536 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.738941 |