Chemoinformaics analysis of Premnolal
Molecular Weight | 288.387 | nRot | 1 |
Heavy Atom Molecular Weight | 264.195 | nRig | 17 |
Exact Molecular Weight | 288.173 | nRing | 3 |
Solubility: LogS | -3.892 | nHRing | 0 |
Solubility: LogP | 4.832 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 48.469 |
nHD | 2 | BPOL | 24.945 |
QED | 0.608 |
Synth | 3.792 |
Natural Product Likeliness | 2.459 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.75 |
MDCK | 0.0000222 |
BBB | 0.152 |
PPB | 0.968345 |
VDSS | 3.14 |
FU | 0.0303149 |
CYP1A2-inh | 0.623 |
CYP1A2-sub | 0.817 |
CYP2c19-inh | 0.31 |
CYP2c19-sub | 0.592 |
CYP2c9-inh | 0.396 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.165 |
CYP2d6-sub | 0.506 |
CYP3a4-inh | 0.213 |
CYP3a4-sub | 0.172 |
CL | 7.97 |
T12 | 0.256 |
hERG | 0.015 |
Ames | 0.237 |
ROA | 0.102 |
SkinSen | 0.806 |
Carcinogencity | 0.1 |
EI | 0.9 |
Respiratory | 0.928 |
NR-Aromatase | 0.892 |
Antiviral | No |
Prediction | 0.740159 |