Chemoinformaics analysis of Conarrhimine
Molecular Weight | 314.517 | nRot | 0 |
Heavy Atom Molecular Weight | 280.245 | nRig | 24 |
Exact Molecular Weight | 314.272 | nRing | 5 |
Solubility: LogS | -3.725 | nHRing | 1 |
Solubility: LogP | 3.643 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 59.941 |
nHD | 2 | BPOL | 34.109 |
QED | 0.666 |
Synth | 5.221 |
Natural Product Likeliness | 2.9 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.018 |
CACO-2 | -5.105 |
MDCK | 0.00000326 |
BBB | 0.574 |
PPB | 0.636447 |
VDSS | 0.65 |
FU | 0.269544 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.022 |
CYP2d6-inh | 0.962 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.316 |
CYP3a4-sub | 0.414 |
CL | 16.206 |
T12 | 0.037 |
hERG | 0.331 |
Ames | 0.018 |
ROA | 0.29 |
SkinSen | 0.049 |
Carcinogencity | 0.227 |
EI | 0.006 |
Respiratory | 0.977 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.64377 |