Chemoinformaics analysis of (+)-O-METHYLARMEPAVINE
Molecular Weight | 327.424 | nRot | 5 |
Heavy Atom Molecular Weight | 302.224 | nRig | 17 |
Exact Molecular Weight | 327.183 | nRing | 3 |
Solubility: LogS | -2.852 | nHRing | 1 |
Solubility: LogP | 3.085 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 53.5758 |
nHD | 0 | BPOL | 31.9982 |
QED | 0.841 |
Synth | 2.488 |
Natural Product Likeliness | 0.561 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.815 |
HIA | 0.003 |
CACO-2 | -4.577 |
MDCK | 0.0000236 |
BBB | 0.99 |
PPB | 0.762073 |
VDSS | 2.053 |
FU | 0.0778397 |
CYP1A2-inh | 0.173 |
CYP1A2-sub | 0.975 |
CYP2c19-inh | 0.289 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.721 |
CYP2d6-inh | 0.757 |
CYP2d6-sub | 0.952 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.929 |
CL | 11.059 |
T12 | 0.602 |
hERG | 0.948 |
Ames | 0.273 |
ROA | 0.687 |
SkinSen | 0.376 |
Carcinogencity | 0.064 |
EI | 0.011 |
Respiratory | 0.925 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.688458 |