Chemoinformaics analysis of TRIDEC-2-EN-1-OL
Molecular Weight | 198.35 | nRot | 10 |
Heavy Atom Molecular Weight | 172.142 | nRig | 1 |
Exact Molecular Weight | 198.198 | nRing | 0 |
Solubility: LogS | -4.297 | nHRing | 0 |
Solubility: LogP | 5.09 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 39.8486 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.414 |
Synth | 2.086 |
Natural Product Likeliness | 1.571 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.138 |
HIA | 0.004 |
CACO-2 | -4.397 |
MDCK | 0.0000211 |
BBB | 0.582 |
PPB | 0.96666 |
VDSS | 2.096 |
FU | 0.0282134 |
CYP1A2-inh | 0.922 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.376 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.343 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.067 |
CL | 7.307 |
T12 | 0.46 |
hERG | 0.074 |
Ames | 0.01 |
ROA | 0.028 |
SkinSen | 0.96 |
Carcinogencity | 0.111 |
EI | 0.971 |
Respiratory | 0.335 |
NR-Aromatase | 0.119 |
Antiviral | Yes |
Prediction | 0.75469 |