Chemoinformaics analysis of METHYL (1R,9R,10R,12R,19S,20R)-20-METHYL-8,16-DIAZAHEXACYCLO[10.6.1.19,12.01,9.02,7.016,19]ICOSA-2,4,6,13-TETRAENE-10-CARBOXYLATE
Molecular Weight | 336.435 | nRot | 1 |
Heavy Atom Molecular Weight | 312.243 | nRig | 26 |
Exact Molecular Weight | 336.184 | nRing | 6 |
Solubility: LogS | -4.075 | nHRing | 3 |
Solubility: LogP | 2.536 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 54.877 |
nHD | 1 | BPOL | 28.961 |
QED | 0.632 |
Synth | 6.274 |
Natural Product Likeliness | 2.372 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.391 |
Pgp-sub | 0.935 |
HIA | 0.007 |
CACO-2 | -4.904 |
MDCK | 0.0000331 |
BBB | 0.982 |
PPB | 0.485086 |
VDSS | 0.97 |
FU | 0.582826 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.581 |
CYP2c19-sub | 0.861 |
CYP2c9-inh | 0.433 |
CYP2c9-sub | 0.372 |
CYP2d6-inh | 0.911 |
CYP2d6-sub | 0.851 |
CYP3a4-inh | 0.864 |
CYP3a4-sub | 0.636 |
CL | 11.631 |
T12 | 0.108 |
hERG | 0.057 |
Ames | 0.098 |
ROA | 0.877 |
SkinSen | 0.036 |
Carcinogencity | 0.638 |
EI | 0.015 |
Respiratory | 0.804 |
NR-Aromatase | 0.062 |
Antiviral | Yes |
Prediction | 0.668673 |