Chemoinformaics analysis of GUAIA-3,9,11-TRIENE-12-ACID
Molecular Weight | 328.408 | nRot | 6 |
Heavy Atom Molecular Weight | 304.216 | nRig | 13 |
Exact Molecular Weight | 328.167 | nRing | 2 |
Solubility: LogS | -4.391 | nHRing | 0 |
Solubility: LogP | 3.855 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 52.611 |
nHD | 2 | BPOL | 27.549 |
QED | 0.825 |
Synth | 2.803 |
Natural Product Likeliness | 0.524 |
NR-PPAR-gamma | 0.47 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.946 |
Pgp-sub | 0.141 |
HIA | 0.006 |
CACO-2 | -4.826 |
MDCK | 0.0000151 |
BBB | 0.085 |
PPB | 0.989469 |
VDSS | 0.981 |
FU | 0.0089138 |
CYP1A2-inh | 0.855 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.761 |
CYP2c19-sub | 0.589 |
CYP2c9-inh | 0.759 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.635 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.757 |
CYP3a4-sub | 0.783 |
CL | 13.59 |
T12 | 0.864 |
hERG | 0.043 |
Ames | 0.023 |
ROA | 0.046 |
SkinSen | 0.944 |
Carcinogencity | 0.361 |
EI | 0.937 |
Respiratory | 0.642 |
NR-Aromatase | 0.763 |
Antiviral | No |
Prediction | 0.727435 |