Chemoinformaics analysis of LUCIDENIC-ACID-F
Molecular Weight | 456.579 | nRot | 4 |
Heavy Atom Molecular Weight | 420.291 | nRig | 25 |
Exact Molecular Weight | 456.251 | nRing | 4 |
Solubility: LogS | -4.731 | nHRing | 0 |
Solubility: LogP | 2.745 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 73.9065 |
nHD | 1 | BPOL | 40.4555 |
QED | 0.674 |
Synth | 4.736 |
Natural Product Likeliness | 2.792 |
NR-PPAR-gamma | 0.869 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.342 |
Pgp-sub | 0 |
HIA | 0.038 |
CACO-2 | -5.391 |
MDCK | 0.0000223 |
BBB | 0.303 |
PPB | 0.842666 |
VDSS | 0.361 |
FU | 0.0789232 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.76 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.907 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.505 |
CL | 13.619 |
T12 | 0.775 |
hERG | 0 |
Ames | 0.028 |
ROA | 0.113 |
SkinSen | 0.025 |
Carcinogencity | 0.142 |
EI | 0.028 |
Respiratory | 0.794 |
NR-Aromatase | 0.517 |
Antiviral | Yes |
Prediction | 0.862715 |