Chemoinformaics analysis of Furomammea D
Molecular Weight | 404.459 | nRot | 7 |
Heavy Atom Molecular Weight | 376.235 | nRig | 17 |
Exact Molecular Weight | 404.184 | nRing | 3 |
Solubility: LogS | -3.672 | nHRing | 2 |
Solubility: LogP | 4.698 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 61.0242 |
nHD | 2 | BPOL | 33.2978 |
QED | 0.307 |
Synth | 3.841 |
Natural Product Likeliness | 2.121 |
NR-PPAR-gamma | 0.786 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.371 |
Pgp-sub | 0.002 |
HIA | 0.021 |
CACO-2 | -4.692 |
MDCK | 0.0000134 |
BBB | 0.041 |
PPB | 0.973106 |
VDSS | 0.781 |
FU | 0.0313198 |
CYP1A2-inh | 0.202 |
CYP1A2-sub | 0.573 |
CYP2c19-inh | 0.477 |
CYP2c19-sub | 0.395 |
CYP2c9-inh | 0.742 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0.196 |
CYP2d6-sub | 0.458 |
CYP3a4-inh | 0.152 |
CYP3a4-sub | 0.128 |
CL | 5.816 |
T12 | 0.352 |
hERG | 0.01 |
Ames | 0.545 |
ROA | 0.825 |
SkinSen | 0.532 |
Carcinogencity | 0.937 |
EI | 0.134 |
Respiratory | 0.937 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.6896 |