Chemoinformaics analysis of 1-(1,2,3,9-TETRAHYDROPYRROLO[2,1-B]QUINAZOLIN-9-YL)PROPAN-2-ONE
Molecular Weight | 228.295 | nRot | 2 |
Heavy Atom Molecular Weight | 212.167 | nRig | 19 |
Exact Molecular Weight | 228.126 | nRing | 3 |
Solubility: LogS | -5.603 | nHRing | 2 |
Solubility: LogP | 3.408 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 37.0507 |
nHD | 0 | BPOL | 19.7693 |
QED | 0.727 |
Synth | 2.387 |
Natural Product Likeliness | 1.285 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.606 |
Pgp-sub | 0 |
HIA | 0.019 |
CACO-2 | -4.764 |
MDCK | 0.000015 |
BBB | 0.178 |
PPB | 0.971766 |
VDSS | 0.531 |
FU | 0.0130493 |
CYP1A2-inh | 0.946 |
CYP1A2-sub | 0.556 |
CYP2c19-inh | 0.156 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.591 |
CYP2c9-sub | 0.488 |
CYP2d6-inh | 0.254 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.62 |
CYP3a4-sub | 0.161 |
CL | 2.036 |
T12 | 0.108 |
hERG | 0.014 |
Ames | 0.798 |
ROA | 0.039 |
SkinSen | 0.227 |
Carcinogencity | 0.579 |
EI | 0.969 |
Respiratory | 0.117 |
NR-Aromatase | 0.538 |
Antiviral | Yes |
Prediction | 0.531956 |