Chemoinformaics analysis of Ajmalinimine
Molecular Weight | 410.514 | nRot | 3 |
Heavy Atom Molecular Weight | 380.274 | nRig | 26 |
Exact Molecular Weight | 410.221 | nRing | 7 |
Solubility: LogS | -3.768 | nHRing | 5 |
Solubility: LogP | 2.356 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 24 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 65.4918 |
nHD | 1 | BPOL | 36.9882 |
QED | 0.609 |
Synth | 6.431 |
Natural Product Likeliness | 2.222 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.18 |
Pgp-sub | 0.99 |
HIA | 0.942 |
CACO-2 | -5.147 |
MDCK | 0.0000604 |
BBB | 0.139 |
PPB | 0.628717 |
VDSS | 1.072 |
FU | 0.477423 |
CYP1A2-inh | 0.078 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.452 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.108 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.511 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.599 |
CL | 5.007 |
T12 | 0.375 |
hERG | 0.177 |
Ames | 0.027 |
ROA | 0.169 |
SkinSen | 0.217 |
Carcinogencity | 0.134 |
EI | 0.015 |
Respiratory | 0.871 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.769898 |