Chemoinformaics analysis of ARCTINAL
Molecular Weight | 232.329 | nRot | 2 |
Heavy Atom Molecular Weight | 224.265 | nRig | 12 |
Exact Molecular Weight | 232.002 | nRing | 2 |
Solubility: LogS | -5.991 | nHRing | 2 |
Solubility: LogP | 4.488 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 31.9763 |
nHD | 0 | BPOL | 13.8137 |
QED | 0.57 |
Synth | 3.023 |
Natural Product Likeliness | 0.682 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.231 |
MDCK | 0.0000106 |
BBB | 0.007 |
PPB | 1.00926 |
VDSS | 1.914 |
FU | 0.0143047 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.387 |
CYP2c19-inh | 0.947 |
CYP2c19-sub | 0.16 |
CYP2c9-inh | 0.9 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.384 |
CYP2d6-sub | 0.713 |
CYP3a4-inh | 0.801 |
CYP3a4-sub | 0.422 |
CL | 1.462 |
T12 | 0.013 |
hERG | 0.002 |
Ames | 0.625 |
ROA | 0.011 |
SkinSen | 0.865 |
Carcinogencity | 0.866 |
EI | 0.984 |
Respiratory | 0.427 |
NR-Aromatase | 0.887 |
Antiviral | No |
Prediction | 0.683557 |