Chemoinformaics analysis of 9-Octadecyne
Molecular Weight | 250.47 | nRot | 12 |
Heavy Atom Molecular Weight | 216.198 | nRig | 1 |
Exact Molecular Weight | 250.266 | nRing | 0 |
Solubility: LogS | -7.015 | nHRing | 0 |
Solubility: LogP | 7.833 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 52.731 |
nHD | 0 | BPOL | 34.109 |
QED | 0.274 |
Synth | 1.967 |
Natural Product Likeliness | 0.481 |
NR-PPAR-gamma | 0.08 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.768 |
MDCK | 0.0000064 |
BBB | 0.244 |
PPB | 0.97582 |
VDSS | 3.059 |
FU | 0.00706441 |
CYP1A2-inh | 0.362 |
CYP1A2-sub | 0.191 |
CYP2c19-inh | 0.562 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.182 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0.321 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.31 |
CYP3a4-sub | 0.055 |
CL | 5.33 |
T12 | 0.092 |
hERG | 0.201 |
Ames | 0.006 |
ROA | 0.024 |
SkinSen | 0.962 |
Carcinogencity | 0.052 |
EI | 0.934 |
Respiratory | 0.319 |
NR-Aromatase | 0.111 |
Antiviral | Yes |
Prediction | 0.653809 |