Chemoinformaics analysis of Arnicolide D
Molecular Weight | 332.396 | nRot | 2 |
Heavy Atom Molecular Weight | 308.204 | nRig | 19 |
Exact Molecular Weight | 332.162 | nRing | 3 |
Solubility: LogS | -2.533 | nHRing | 1 |
Solubility: LogP | 2.224 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 48 | 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 | 24 | 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 | 51.743 |
nHD | 0 | BPOL | 30.153 |
QED | 0.442 |
Synth | 4.78 |
Natural Product Likeliness | 2.891 |
NR-PPAR-gamma | 0.361 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.65 |
MDCK | 0.0000152 |
BBB | 0.973 |
PPB | 0.676797 |
VDSS | 1.135 |
FU | 0.369821 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.509 |
CYP2c19-inh | 0.2 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.193 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.851 |
CYP3a4-sub | 0.532 |
CL | 15.403 |
T12 | 0.31 |
hERG | 0.001 |
Ames | 0.01 |
ROA | 0.729 |
SkinSen | 0.044 |
Carcinogencity | 0.803 |
EI | 0.133 |
Respiratory | 0.938 |
NR-Aromatase | 0.091 |
Antiviral | Yes |
Prediction | 0.699013 |