Chemoinformaics analysis of Roccellic acid
Molecular Weight | 300.439 | nRot | 14 |
Heavy Atom Molecular Weight | 268.183 | nRig | 2 |
Exact Molecular Weight | 300.23 | nRing | 0 |
Solubility: LogS | -3.589 | nHRing | 0 |
Solubility: LogP | 5.389 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 52.9354 |
nHD | 2 | BPOL | 33.8386 |
QED | 0.455 |
Synth | 2.857 |
Natural Product Likeliness | 1.015 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.023 |
CACO-2 | -5.456 |
MDCK | 0.0000372 |
BBB | 0.058 |
PPB | 0.984455 |
VDSS | 0.487 |
FU | 0.00955875 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.404 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.185 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.064 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.008 |
CL | 1.267 |
T12 | 0.729 |
hERG | 0.01 |
Ames | 0.001 |
ROA | 0.228 |
SkinSen | 0.446 |
Carcinogencity | 0.048 |
EI | 0.985 |
Respiratory | 0.383 |
NR-Aromatase | 0.208 |
Antiviral | Yes |
Prediction | 0.647936 |