Chemoinformaics analysis of METHYL (13Z)-13-ETHYLIDENE-5-METHOXY-8-METHYL-8,15-DIAZAPENTACYCLO[10.5.1.01,9.02,7.010,15]OCTADECA-2(7),3,5-TRIENE-18-CARBOXYLATE
Molecular Weight | 368.477 | nRot | 2 |
Heavy Atom Molecular Weight | 340.253 | nRig | 30 |
Exact Molecular Weight | 368.21 | nRing | 5 |
Solubility: LogS | -4.461 | nHRing | 3 |
Solubility: LogP | 3.135 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 60.0162 |
nHD | 0 | BPOL | 35.8498 |
QED | 0.431 |
Synth | 5.658 |
Natural Product Likeliness | 2.265 |
NR-PPAR-gamma | 0.225 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0 |
HIA | 0.122 |
CACO-2 | -5.108 |
MDCK | 0.0000234 |
BBB | 0.99 |
PPB | 0.831883 |
VDSS | 0.503 |
FU | 0.15661 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.521 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.082 |
CYP2c9-sub | 0.079 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.661 |
CYP3a4-sub | 0.768 |
CL | 15.522 |
T12 | 0.073 |
hERG | 0.001 |
Ames | 0.01 |
ROA | 0.848 |
SkinSen | 0.029 |
Carcinogencity | 0.299 |
EI | 0.009 |
Respiratory | 0.494 |
NR-Aromatase | 0.87 |
Antiviral | No |
Prediction | 0.780194 |