Chemoinformaics analysis of ROBUSTADIAL-A
Molecular Weight | 386.488 | nRot | 4 |
Heavy Atom Molecular Weight | 356.248 | nRig | 21 |
Exact Molecular Weight | 386.209 | nRing | 5 |
Solubility: LogS | -4.34 | nHRing | 1 |
Solubility: LogP | 6.173 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 62.4238 |
nHD | 2 | BPOL | 33.5682 |
QED | 0.724 |
Synth | 5.679 |
Natural Product Likeliness | 2.497 |
NR-PPAR-gamma | 0.837 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.028 |
CACO-2 | -4.63 |
MDCK | 0.0000156 |
BBB | 0.605 |
PPB | 0.999102 |
VDSS | 1.87 |
FU | 0.00840824 |
CYP1A2-inh | 0.117 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.795 |
CYP2c9-inh | 0.574 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.215 |
CL | 1.682 |
T12 | 0.062 |
hERG | 0.002 |
Ames | 0.015 |
ROA | 0.327 |
SkinSen | 0.493 |
Carcinogencity | 0.071 |
EI | 0.813 |
Respiratory | 0.969 |
NR-Aromatase | 0.867 |
Antiviral | No |
Prediction | 0.715718 |