Chemoinformaics analysis of methyl (1S,12S,13E)-13-ethylidene-18-(hydroxymethyl)-4-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
Molecular Weight | 382.46 | nRot | 3 |
Heavy Atom Molecular Weight | 356.252 | nRig | 24 |
Exact Molecular Weight | 382.189 | nRing | 5 |
Solubility: LogS | -2.609 | nHRing | 3 |
Solubility: LogP | 2.064 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 59.4846 |
nHD | 1 | BPOL | 33.2734 |
QED | 0.641 |
Synth | 5.468 |
Natural Product Likeliness | 2.174 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.073 |
Pgp-sub | 0.085 |
HIA | 0.012 |
CACO-2 | -4.726 |
MDCK | 0.0000164 |
BBB | 0.984 |
PPB | 0.84623 |
VDSS | 1.964 |
FU | 0.202206 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.75 |
CYP2c19-inh | 0.206 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.429 |
CYP2d6-inh | 0.601 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.772 |
CYP3a4-sub | 0.888 |
CL | 9.889 |
T12 | 0.137 |
hERG | 0.008 |
Ames | 0.273 |
ROA | 0.906 |
SkinSen | 0.013 |
Carcinogencity | 0.949 |
EI | 0.013 |
Respiratory | 0.969 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.526386 |