Chemoinformaics analysis of Undulatine
Molecular Weight | 331.368 | nRot | 2 |
Heavy Atom Molecular Weight | 310.2 | nRig | 25 |
Exact Molecular Weight | 331.142 | nRing | 6 |
Solubility: LogS | -2.866 | nHRing | 4 |
Solubility: LogP | 1.656 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 49.1727 |
nHD | 0 | BPOL | 31.4573 |
QED | 0.765 |
Synth | 5.24 |
Natural Product Likeliness | 2.636 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.73 |
HIA | 0.002 |
CACO-2 | -5.059 |
MDCK | 0.0000293 |
BBB | 0.995 |
PPB | 0.307051 |
VDSS | 1.813 |
FU | 0.506724 |
CYP1A2-inh | 0.131 |
CYP1A2-sub | 0.899 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.865 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.408 |
CYP2d6-inh | 0.796 |
CYP2d6-sub | 0.767 |
CYP3a4-inh | 0.829 |
CYP3a4-sub | 0.798 |
CL | 14.673 |
T12 | 0.536 |
hERG | 0.483 |
Ames | 0.117 |
ROA | 0.719 |
SkinSen | 0.115 |
Carcinogencity | 0.716 |
EI | 0.011 |
Respiratory | 0.955 |
NR-Aromatase | 0.298 |
Antiviral | Yes |
Prediction | 0.619958 |