Chemoinformaics analysis of Guettardine
Molecular Weight | 330.472 | nRot | 6 |
Heavy Atom Molecular Weight | 300.232 | nRig | 16 |
Exact Molecular Weight | 330.231 | nRing | 3 |
Solubility: LogS | -2.966 | nHRing | 2 |
Solubility: LogP | 3.04 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 57.2078 |
nHD | 3 | BPOL | 32.3762 |
QED | 0.763 |
Synth | 3.739 |
Natural Product Likeliness | 1.141 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.911 |
Pgp-sub | 0.99 |
HIA | 0.02 |
CACO-2 | -4.986 |
MDCK | 0.00000954 |
BBB | 0.614 |
PPB | 0.503843 |
VDSS | 3.74 |
FU | 0.45053 |
CYP1A2-inh | 0.543 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.319 |
CYP2d6-inh | 0.286 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.909 |
CL | 8.97 |
T12 | 0.852 |
hERG | 0.19 |
Ames | 0.015 |
ROA | 0.639 |
SkinSen | 0.643 |
Carcinogencity | 0.356 |
EI | 0.304 |
Respiratory | 0.976 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.637134 |