Chemoinformaics analysis of Palmyrrolinone
Molecular Weight | 237.255 | nRot | 4 |
Heavy Atom Molecular Weight | 222.135 | nRig | 8 |
Exact Molecular Weight | 237.1 | nRing | 1 |
Solubility: LogS | -1.562 | nHRing | 1 |
Solubility: LogP | 0.586 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 34.3499 |
nHD | 1 | BPOL | 20.2301 |
QED | 0.48 |
Synth | 3.442 |
Natural Product Likeliness | 0.475 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.006 |
HIA | 0.062 |
CACO-2 | -4.609 |
MDCK | 0.0000279 |
BBB | 0.511 |
PPB | 0.47238 |
VDSS | 0.556 |
FU | 0.5628 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.471 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.477 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.507 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.262 |
CL | 5.959 |
T12 | 0.912 |
hERG | 0.011 |
Ames | 0.182 |
ROA | 0.141 |
SkinSen | 0.947 |
Carcinogencity | 0.502 |
EI | 0.73 |
Respiratory | 0.733 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.751414 |