Chemoinformaics analysis of ARCTINOL-A
Molecular Weight | 234.345 | nRot | 2 |
Heavy Atom Molecular Weight | 224.265 | nRig | 11 |
Exact Molecular Weight | 234.017 | nRing | 2 |
Solubility: LogS | -5.377 | nHRing | 2 |
Solubility: LogP | 4.101 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | 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 | 10 | 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 | 33.3099 |
nHD | 1 | BPOL | 14.9521 |
QED | 0.79 |
Synth | 2.925 |
Natural Product Likeliness | 1.076 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.168 |
MDCK | 0.0000101 |
BBB | 0.02 |
PPB | 1.00294 |
VDSS | 1.476 |
FU | 0.0128894 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.718 |
CYP2c19-inh | 0.953 |
CYP2c19-sub | 0.245 |
CYP2c9-inh | 0.914 |
CYP2c9-sub | 0.749 |
CYP2d6-inh | 0.718 |
CYP2d6-sub | 0.815 |
CYP3a4-inh | 0.794 |
CYP3a4-sub | 0.644 |
CL | 2.809 |
T12 | 0.027 |
hERG | 0.006 |
Ames | 0.152 |
ROA | 0.048 |
SkinSen | 0.796 |
Carcinogencity | 0.743 |
EI | 0.965 |
Respiratory | 0.506 |
NR-Aromatase | 0.896 |
Antiviral | No |
Prediction | 0.654001 |