Chemoinformaics analysis of Galgravin
Molecular Weight | 372.461 | nRot | 6 |
Heavy Atom Molecular Weight | 344.237 | nRig | 17 |
Exact Molecular Weight | 372.194 | nRing | 3 |
Solubility: LogS | -5.257 | nHRing | 1 |
Solubility: LogP | 4.54 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 59.4202 |
nHD | 0 | BPOL | 36.7698 |
QED | 0.728 |
Synth | 3.194 |
Natural Product Likeliness | 0.672 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.012 |
HIA | 0.003 |
CACO-2 | -4.753 |
MDCK | 0.0000637 |
BBB | 0.129 |
PPB | 0.837733 |
VDSS | 1.029 |
FU | 0.0556814 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.832 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.824 |
CYP2c9-sub | 0.822 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.932 |
CYP3a4-inh | 0.933 |
CYP3a4-sub | 0.906 |
CL | 9.081 |
T12 | 0.302 |
hERG | 0.261 |
Ames | 0.158 |
ROA | 0.087 |
SkinSen | 0.466 |
Carcinogencity | 0.089 |
EI | 0.054 |
Respiratory | 0.054 |
NR-Aromatase | 0.453 |
Antiviral | No |
Prediction | 0.663499 |