Chemoinformaics analysis of Arnicolide C
Molecular Weight | 334.412 | nRot | 2 |
Heavy Atom Molecular Weight | 308.204 | nRig | 18 |
Exact Molecular Weight | 334.178 | nRing | 3 |
Solubility: LogS | -2.342 | nHRing | 1 |
Solubility: LogP | 2.386 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 53.0766 |
nHD | 0 | BPOL | 32.1594 |
QED | 0.573 |
Synth | 4.692 |
Natural Product Likeliness | 2.746 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.196 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.658 |
MDCK | 0.0000205 |
BBB | 0.976 |
PPB | 0.584006 |
VDSS | 1.12 |
FU | 0.486076 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.272 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.177 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.757 |
CYP3a4-sub | 0.639 |
CL | 13.956 |
T12 | 0.29 |
hERG | 0.001 |
Ames | 0.01 |
ROA | 0.785 |
SkinSen | 0.031 |
Carcinogencity | 0.709 |
EI | 0.058 |
Respiratory | 0.948 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.73965 |