Chemoinformaics analysis of CARNOSIC-ACID
Molecular Weight | 430.541 | nRot | 4 |
Heavy Atom Molecular Weight | 396.269 | nRig | 19 |
Exact Molecular Weight | 430.236 | nRing | 3 |
Solubility: LogS | -4.993 | nHRing | 0 |
Solubility: LogP | 5.141 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 69.233 |
nHD | 0 | BPOL | 41.921 |
QED | 0.502 |
Synth | 3.86 |
Natural Product Likeliness | 1.733 |
NR-PPAR-gamma | 0.397 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.065 |
CACO-2 | -4.907 |
MDCK | 0.0000165 |
BBB | 0.979 |
PPB | 0.946576 |
VDSS | 0.826 |
FU | 0.121711 |
CYP1A2-inh | 0.205 |
CYP1A2-sub | 0.486 |
CYP2c19-inh | 0.45 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.547 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.518 |
CYP3a4-inh | 0.421 |
CYP3a4-sub | 0.425 |
CL | 2.662 |
T12 | 0.16 |
hERG | 0 |
Ames | 0.031 |
ROA | 0.959 |
SkinSen | 0.273 |
Carcinogencity | 0.101 |
EI | 0.482 |
Respiratory | 0.641 |
NR-Aromatase | 0.884 |
Antiviral | Yes |
Prediction | 0.765795 |