Chemoinformaics analysis of GRAVEOLINIC-ACID
Molecular Weight | 320.473 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 17 |
Exact Molecular Weight | 320.235 | nRing | 3 |
Solubility: LogS | -4.568 | nHRing | 1 |
Solubility: LogP | 4.325 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 57.1434 |
nHD | 1 | BPOL | 34.7066 |
QED | 0.732 |
Synth | 4.892 |
Natural Product Likeliness | 2.75 |
NR-PPAR-gamma | 0.934 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.002 |
MDCK | 0.0000197 |
BBB | 0.131 |
PPB | 0.977152 |
VDSS | 0.842 |
FU | 0.0300396 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.674 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.209 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.459 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.233 |
CL | 11.688 |
T12 | 0.231 |
hERG | 0.005 |
Ames | 0.014 |
ROA | 0.032 |
SkinSen | 0.09 |
Carcinogencity | 0.111 |
EI | 0.101 |
Respiratory | 0.702 |
NR-Aromatase | 0.739 |
Antiviral | Yes |
Prediction | 0.574091 |