Chemoinformaics analysis of AC1LCDR5
Molecular Weight | 412.702 | nRot | 5 |
Heavy Atom Molecular Weight | 364.318 | nRig | 21 |
Exact Molecular Weight | 412.371 | nRing | 4 |
Solubility: LogS | -6.959 | nHRing | 0 |
Solubility: LogP | 6.963 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 81.2381 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.457 |
Synth | 4.681 |
Natural Product Likeliness | 3.125 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.188 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.681 |
MDCK | 0.00000739 |
BBB | 0.936 |
PPB | 0.987646 |
VDSS | 1.601 |
FU | 0.0158827 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.563 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.395 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.219 |
CYP3a4-sub | 0.531 |
CL | 13.828 |
T12 | 0.008 |
hERG | 0.007 |
Ames | 0.028 |
ROA | 0.217 |
SkinSen | 0.011 |
Carcinogencity | 0.041 |
EI | 0.01 |
Respiratory | 0.606 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.689538 |