Chemoinformaics analysis of 1-Octyn-3-ol
Molecular Weight | 126.199 | nRot | 4 |
Heavy Atom Molecular Weight | 112.087 | nRig | 1 |
Exact Molecular Weight | 126.104 | nRing | 0 |
Solubility: LogS | -1.604 | nHRing | 0 |
Solubility: LogP | 2.155 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 23.4971 |
nHD | 1 | BPOL | 14.0449 |
QED | 0.447 |
Synth | 3.071 |
Natural Product Likeliness | 2.115 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.024 |
CACO-2 | -4.26 |
MDCK | 0.0000281 |
BBB | 0.998 |
PPB | 0.797056 |
VDSS | 1.068 |
FU | 0.0945531 |
CYP1A2-inh | 0.763 |
CYP1A2-sub | 0.831 |
CYP2c19-inh | 0.568 |
CYP2c19-sub | 0.854 |
CYP2c9-inh | 0.165 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.281 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.23 |
CL | 7.382 |
T12 | 0.735 |
hERG | 0.023 |
Ames | 0.103 |
ROA | 0.948 |
SkinSen | 0.881 |
Carcinogencity | 0.464 |
EI | 0.989 |
Respiratory | 0.926 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.956414 |