Chemoinformaics analysis of ISOMASTICADIENONALIC-ACID
Molecular Weight | 123.111 | nRot | 1 |
Heavy Atom Molecular Weight | 118.071 | nRig | 7 |
Exact Molecular Weight | 123.032 | nRing | 1 |
Solubility: LogS | -1.225 | nHRing | 1 |
Solubility: LogP | 0.621 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 16.058 |
nHD | 1 | BPOL | 7.02403 |
QED | 0.6 |
Synth | 1.614 |
Natural Product Likeliness | -0.57 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.023 |
CACO-2 | -5.371 |
MDCK | 0.0000125 |
BBB | 0.198 |
PPB | 0.162127 |
VDSS | 0.444 |
FU | 0.855131 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.413 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.186 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.156 |
CL | 3.182 |
T12 | 0.834 |
hERG | 0.053 |
Ames | 0.026 |
ROA | 0.357 |
SkinSen | 0.728 |
Carcinogencity | 0.067 |
EI | 0.996 |
Respiratory | 0.406 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.82746 |