Chemoinformaics analysis of L-CITRONELLIC-ACID
Molecular Weight | 482.58 | nRot | 14 |
Heavy Atom Molecular Weight | 460.404 | nRig | 5 |
Exact Molecular Weight | 482.016 | nRing | 0 |
Solubility: LogS | -0.485 | nHRing | 0 |
Solubility: LogP | -4.573 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 56.5294 |
nHD | 4 | BPOL | 45.0046 |
QED | 0.181 |
Synth | 5.549 |
Natural Product Likeliness | 0.131 |
NR-PPAR-gamma | 0 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.022 |
CACO-2 | -6.811 |
MDCK | 0.0000301 |
BBB | 0.002 |
PPB | 0.437034 |
VDSS | 0.36 |
FU | 0.57512 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.032 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.343 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.002 |
CL | 1.405 |
T12 | 0.912 |
hERG | 0.005 |
Ames | 0.069 |
ROA | 0.096 |
SkinSen | 0.048 |
Carcinogencity | 0.41 |
EI | 0.059 |
Respiratory | 0.037 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.733649 |