Chemoinformaics analysis of 2-methyl-Z,Z-3,13-Octadecadienol
Molecular Weight | 280.496 | nRot | 14 |
Heavy Atom Molecular Weight | 244.208 | nRig | 2 |
Exact Molecular Weight | 280.277 | nRing | 0 |
Solubility: LogS | -3.201 | nHRing | 0 |
Solubility: LogP | 5.367 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 56.5365 |
nHD | 1 | BPOL | 36.1155 |
QED | 0.304 |
Synth | 3.015 |
Natural Product Likeliness | 1.506 |
NR-PPAR-gamma | 0.087 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.041 |
CACO-2 | -4.911 |
MDCK | 0.0000361 |
BBB | 0.389 |
PPB | 0.984142 |
VDSS | 4.157 |
FU | 0.0135658 |
CYP1A2-inh | 0.274 |
CYP1A2-sub | 0.491 |
CYP2c19-inh | 0.262 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.193 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.381 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.609 |
CYP3a4-sub | 0.135 |
CL | 5.468 |
T12 | 0.903 |
hERG | 0.184 |
Ames | 0.025 |
ROA | 0.052 |
SkinSen | 0.955 |
Carcinogencity | 0.056 |
EI | 0.953 |
Respiratory | 0.288 |
NR-Aromatase | 0.072 |
Antiviral | Yes |
Prediction | 0.542834 |