Chemoinformaics analysis of Pubescimine
Molecular Weight | 311.469 | nRot | 0 |
Heavy Atom Molecular Weight | 282.237 | nRig | 25 |
Exact Molecular Weight | 311.225 | nRing | 5 |
Solubility: LogS | -2.471 | nHRing | 1 |
Solubility: LogP | 2.405 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 52 | 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 | 2 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 56.309 |
nHD | 1 | BPOL | 30.531 |
QED | 0.732 |
Synth | 5.283 |
Natural Product Likeliness | 2.944 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0.013 |
HIA | 0.015 |
CACO-2 | -5.164 |
MDCK | 0.0000171 |
BBB | 0.852 |
PPB | 0.467288 |
VDSS | 0.995 |
FU | 0.333591 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.579 |
CYP2d6-sub | 0.873 |
CYP3a4-inh | 0.107 |
CYP3a4-sub | 0.829 |
CL | 9.834 |
T12 | 0.355 |
hERG | 0.378 |
Ames | 0.014 |
ROA | 0.623 |
SkinSen | 0.131 |
Carcinogencity | 0.65 |
EI | 0.009 |
Respiratory | 0.977 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.693653 |