Chemoinformaics analysis of Isoarnottianamide
Molecular Weight | 381.384 | nRot | 5 |
Heavy Atom Molecular Weight | 362.232 | nRig | 22 |
Exact Molecular Weight | 381.121 | nRing | 4 |
Solubility: LogS | -5.896 | nHRing | 1 |
Solubility: LogP | 3.548 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 53.6511 |
nHD | 1 | BPOL | 28.5829 |
QED | 0.681 |
Synth | 2.76 |
Natural Product Likeliness | 1.007 |
NR-PPAR-gamma | 0.643 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.46 |
HIA | 0.003 |
CACO-2 | -4.694 |
MDCK | 0.0000526 |
BBB | 0.08 |
PPB | 0.91727 |
VDSS | 1.149 |
FU | 0.0335483 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.832 |
CYP2c19-sub | 0.44 |
CYP2c9-inh | 0.609 |
CYP2c9-sub | 0.907 |
CYP2d6-inh | 0.934 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.871 |
CYP3a4-sub | 0.399 |
CL | 12.663 |
T12 | 0.379 |
hERG | 0.034 |
Ames | 0.658 |
ROA | 0.042 |
SkinSen | 0.597 |
Carcinogencity | 0.876 |
EI | 0.038 |
Respiratory | 0.554 |
NR-Aromatase | 0.539 |
Antiviral | Yes |
Prediction | 0.87394 |