Chemoinformaics analysis of 6BETA-HYDROXY-CARNOSOL
Molecular Weight | 346.423 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 20 |
Exact Molecular Weight | 346.178 | nRing | 5 |
Solubility: LogS | -3.893 | nHRing | 2 |
Solubility: LogP | 3.495 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 54.7466 |
nHD | 3 | BPOL | 28.6874 |
QED | 0.537 |
Synth | 5.539 |
Natural Product Likeliness | 2.714 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.01 |
HIA | 0.016 |
CACO-2 | -4.758 |
MDCK | 0.0000233 |
BBB | 0.664 |
PPB | 0.978015 |
VDSS | 1.395 |
FU | 0.0225546 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.792 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.397 |
CYP2c9-sub | 0.931 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.255 |
CYP3a4-inh | 0.256 |
CYP3a4-sub | 0.538 |
CL | 5.117 |
T12 | 0.137 |
hERG | 0.003 |
Ames | 0.079 |
ROA | 0.827 |
SkinSen | 0.467 |
Carcinogencity | 0.067 |
EI | 0.332 |
Respiratory | 0.427 |
NR-Aromatase | 0.941 |
Antiviral | No |
Prediction | 0.677354 |