Chemoinformaics analysis of Ajacine
Molecular Weight | 628.763 | nRot | 9 |
Heavy Atom Molecular Weight | 580.379 | nRig | 32 |
Exact Molecular Weight | 628.336 | nRing | 7 |
Solubility: LogS | -4.407 | nHRing | 1 |
Solubility: LogP | 2.281 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 98.2041 |
nHD | 3 | BPOL | 60.8499 |
QED | 0.349 |
Synth | 7.01 |
Natural Product Likeliness | 2.475 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.958 |
Pgp-sub | 0.999 |
HIA | 0.802 |
CACO-2 | -5.566 |
MDCK | 0.0000598 |
BBB | 0.127 |
PPB | 0.233385 |
VDSS | 0.978 |
FU | 0.405684 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.602 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.006 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.198 |
CYP3a4-sub | 0.777 |
CL | 5.122 |
T12 | 0.376 |
hERG | 0.288 |
Ames | 0.055 |
ROA | 0.111 |
SkinSen | 0.29 |
Carcinogencity | 0.047 |
EI | 0.011 |
Respiratory | 0.983 |
NR-Aromatase | 0.685 |
Antiviral | Yes |
Prediction | 0.884664 |