Chemoinformaics analysis of METHYL-CARNOSATE
Molecular Weight | 346.467 | nRot | 2 |
Heavy Atom Molecular Weight | 316.227 | nRig | 17 |
Exact Molecular Weight | 346.214 | nRing | 3 |
Solubility: LogS | -4.621 | nHRing | 0 |
Solubility: LogP | 4.66 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 58.2818 |
nHD | 2 | BPOL | 32.7002 |
QED | 0.615 |
Synth | 3.779 |
Natural Product Likeliness | 2.129 |
NR-PPAR-gamma | 0.97 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.472 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.76 |
MDCK | 0.0000199 |
BBB | 0.275 |
PPB | 0.991278 |
VDSS | 2.948 |
FU | 0.0122304 |
CYP1A2-inh | 0.18 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.509 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.452 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.199 |
CYP2d6-sub | 0.766 |
CYP3a4-inh | 0.354 |
CYP3a4-sub | 0.466 |
CL | 8.211 |
T12 | 0.224 |
hERG | 0.004 |
Ames | 0.038 |
ROA | 0.252 |
SkinSen | 0.455 |
Carcinogencity | 0.041 |
EI | 0.692 |
Respiratory | 0.751 |
NR-Aromatase | 0.884 |
Antiviral | No |
Prediction | 0.677486 |