Chemoinformaics analysis of Aromin-A
Molecular Weight | 592.858 | nRot | 23 |
Heavy Atom Molecular Weight | 532.378 | nRig | 16 |
Exact Molecular Weight | 592.434 | nRing | 3 |
Solubility: LogS | -5.67 | nHRing | 3 |
Solubility: LogP | 7.765 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 104.072 |
nHD | 2 | BPOL | 67.1364 |
QED | 0.111 |
Synth | 4.608 |
Natural Product Likeliness | 1.204 |
NR-PPAR-gamma | 0.932 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.174 |
Pgp-sub | 0.983 |
HIA | 0.008 |
CACO-2 | -5.116 |
MDCK | 0.0000237 |
BBB | 0.006 |
PPB | 0.977748 |
VDSS | 1.061 |
FU | 0.0244132 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.63 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.237 |
CYP3a4-sub | 0.053 |
CL | 6.198 |
T12 | 0.208 |
hERG | 0.101 |
Ames | 0.459 |
ROA | 0.616 |
SkinSen | 0.946 |
Carcinogencity | 0.08 |
EI | 0.013 |
Respiratory | 0.921 |
NR-Aromatase | 0.676 |
Antiviral | No |
Prediction | 0.760761 |