Chemoinformaics analysis of Veraguensin
Molecular Weight | 372.461 | nRot | 6 |
Heavy Atom Molecular Weight | 344.237 | nRig | 17 |
Exact Molecular Weight | 372.194 | nRing | 3 |
Solubility: LogS | -4.956 | nHRing | 1 |
Solubility: LogP | 4.327 | 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 | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.075 |
HIA | 0.003 |
CACO-2 | -4.766 |
MDCK | 0.0000707 |
BBB | 0.15 |
PPB | 0.838106 |
VDSS | 1.179 |
FU | 0.0526547 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.874 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.817 |
CYP2c9-sub | 0.837 |
CYP2d6-inh | 0.097 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.935 |
CYP3a4-sub | 0.87 |
CL | 10.551 |
T12 | 0.263 |
hERG | 0.218 |
Ames | 0.175 |
ROA | 0.1 |
SkinSen | 0.691 |
Carcinogencity | 0.154 |
EI | 0.182 |
Respiratory | 0.238 |
NR-Aromatase | 0.325 |
Antiviral | No |
Prediction | 0.663499 |