Chemoinformaics analysis of Arthromerin B
Molecular Weight | 436.413 | nRot | 4 |
Heavy Atom Molecular Weight | 412.221 | nRig | 23 |
Exact Molecular Weight | 436.137 | nRing | 4 |
Solubility: LogS | -3.076 | nHRing | 2 |
Solubility: LogP | -0.456 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 59.093 |
nHD | 7 | BPOL | 29.285 |
QED | 0.337 |
Synth | 4.184 |
Natural Product Likeliness | 2.326 |
NR-PPAR-gamma | 0.229 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.05 |
HIA | 0.905 |
CACO-2 | -6.398 |
MDCK | 0.0000144 |
BBB | 0.257 |
PPB | 0.795648 |
VDSS | 0.704 |
FU | 0.244465 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.088 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.259 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.098 |
CL | 3.699 |
T12 | 0.523 |
hERG | 0.023 |
Ames | 0.383 |
ROA | 0.268 |
SkinSen | 0.284 |
Carcinogencity | 0.143 |
EI | 0.01 |
Respiratory | 0.025 |
NR-Aromatase | 0.869 |
Antiviral | Yes |
Prediction | 0.751773 |