Chemoinformaics analysis of ARCTIGNAN-E
Molecular Weight | 732.779 | nRot | 14 |
Heavy Atom Molecular Weight | 688.427 | nRig | 34 |
Exact Molecular Weight | 732.278 | nRing | 6 |
Solubility: LogS | -3.605 | nHRing | 2 |
Solubility: LogP | 2.883 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 4 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 13 | No. of Arom Bond | 24 |
nHA | 13 | APOL | 106.565 |
nHD | 6 | BPOL | 55.4251 |
QED | 0.1 |
Synth | 4.856 |
Natural Product Likeliness | 1.67 |
NR-PPAR-gamma | 0.955 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.922 |
Pgp-sub | 0.016 |
HIA | 0.546 |
CACO-2 | -5.59 |
MDCK | 0.00000717 |
BBB | 0.05 |
PPB | 0.891161 |
VDSS | 0.582 |
FU | 0.108751 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.847 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.861 |
CYP2c9-inh | 0.368 |
CYP2c9-sub | 0.759 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.852 |
CYP3a4-inh | 0.636 |
CYP3a4-sub | 0.94 |
CL | 12.005 |
T12 | 0.471 |
hERG | 0.076 |
Ames | 0.048 |
ROA | 0.712 |
SkinSen | 0.635 |
Carcinogencity | 0.032 |
EI | 0.013 |
Respiratory | 0.014 |
NR-Aromatase | 0.515 |
Antiviral | Yes |
Prediction | 0.975065 |