Chemoinformaics analysis of ALEPRESTIC-ACID
Molecular Weight | 168.236 | nRot | 5 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 168.115 | nRing | 1 |
Solubility: LogS | -2.427 | nHRing | 0 |
Solubility: LogP | 2.832 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.9727 |
nHD | 1 | BPOL | 16.9193 |
QED | 0.506 |
Synth | 2.871 |
Natural Product Likeliness | 1.792 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.017 |
CACO-2 | -4.834 |
MDCK | 0.0000229 |
BBB | 0.838 |
PPB | 0.947089 |
VDSS | 0.312 |
FU | 0.0624281 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.671 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.193 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.436 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.064 |
CL | 2.528 |
T12 | 0.839 |
hERG | 0.008 |
Ames | 0.008 |
ROA | 0.036 |
SkinSen | 0.608 |
Carcinogencity | 0.44 |
EI | 0.983 |
Respiratory | 0.373 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.936671 |