Chemoinformaics analysis of LANTANOLIC-ACID
Molecular Weight | 486.693 | nRot | 1 |
Heavy Atom Molecular Weight | 440.325 | nRig | 30 |
Exact Molecular Weight | 486.335 | nRing | 7 |
Solubility: LogS | -4.674 | nHRing | 2 |
Solubility: LogP | 4.179 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 84.7825 |
nHD | 3 | BPOL | 48.7515 |
QED | 0.432 |
Synth | 6.515 |
Natural Product Likeliness | 3.413 |
NR-PPAR-gamma | 0.776 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.057 |
CACO-2 | -5.386 |
MDCK | 0.0000301 |
BBB | 0.987 |
PPB | 0.964726 |
VDSS | 1.084 |
FU | 0.029847 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.362 |
CYP3a4-sub | 0.565 |
CL | 11.053 |
T12 | 0.023 |
hERG | 0.003 |
Ames | 0.021 |
ROA | 0.471 |
SkinSen | 0.01 |
Carcinogencity | 0.214 |
EI | 0.031 |
Respiratory | 0.978 |
NR-Aromatase | 0.911 |
Antiviral | Yes |
Prediction | 0.657713 |