Chemoinformaics analysis of Irehdiamine A
Molecular Weight | 316.533 | nRot | 1 |
Heavy Atom Molecular Weight | 280.245 | nRig | 20 |
Exact Molecular Weight | 316.288 | nRing | 4 |
Solubility: LogS | -4.33 | nHRing | 0 |
Solubility: LogP | 4.294 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 61.2745 |
nHD | 2 | BPOL | 34.9755 |
QED | 0.711 |
Synth | 4.393 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.561 |
Pgp-sub | 0.702 |
HIA | 0.146 |
CACO-2 | -5.54 |
MDCK | 0.00000708 |
BBB | 0.572 |
PPB | 0.622232 |
VDSS | 0.63 |
FU | 0.221479 |
CYP1A2-inh | 0.395 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.464 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.925 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.916 |
CYP3a4-sub | 0.236 |
CL | 13.596 |
T12 | 0.023 |
hERG | 0.978 |
Ames | 0.053 |
ROA | 0.762 |
SkinSen | 0.958 |
Carcinogencity | 0.662 |
EI | 0.047 |
Respiratory | 0.95 |
NR-Aromatase | 0.131 |
Antiviral | No |
Prediction | 0.604683 |