Chemoinformaics analysis of 14-Dien
Molecular Weight | 473.574 | nRot | 5 |
Heavy Atom Molecular Weight | 438.294 | nRig | 24 |
Exact Molecular Weight | 473.264 | nRing | 3 |
Solubility: LogS | -1.35 | nHRing | 2 |
Solubility: LogP | 1.33 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 11 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 8 | APOL | 72.9278 |
nHD | 1 | BPOL | 45.4502 |
QED | 0.709 |
Synth | 4.274 |
Natural Product Likeliness | -0.714 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.127 |
Pgp-sub | 0.03 |
HIA | 0.036 |
CACO-2 | -4.99 |
MDCK | 0.0000123 |
BBB | 0.233 |
PPB | 0.659776 |
VDSS | 0.604 |
FU | 0.37988 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.138 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.366 |
CYP2d6-inh | 0.057 |
CYP2d6-sub | 0.332 |
CYP3a4-inh | 0.381 |
CYP3a4-sub | 0.798 |
CL | 5.589 |
T12 | 0.554 |
hERG | 0.11 |
Ames | 0.191 |
ROA | 0.19 |
SkinSen | 0.236 |
Carcinogencity | 0.96 |
EI | 0.008 |
Respiratory | 0.02 |
NR-Aromatase | 0.093 |
Antiviral | Yes |
Prediction | 0.827672 |