Chemoinformaics analysis of ACALYPHAMIDE
Molecular Weight | 600.029 | nRot | 33 |
Heavy Atom Molecular Weight | 526.445 | nRig | 7 |
Exact Molecular Weight | 599.564 | nRing | 1 |
Solubility: LogS | -3.972 | nHRing | 0 |
Solubility: LogP | 13.778 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 116 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 73 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 118.18 |
nHD | 2 | BPOL | 74.6721 |
QED | 0.079 |
Synth | 2.285 |
Natural Product Likeliness | -0.02 |
NR-PPAR-gamma | 0.606 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.652 |
MDCK | 0.00000237 |
BBB | 0.002 |
PPB | 1.03111 |
VDSS | 3.857 |
FU | 0.00260153 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.993 |
CYP2d6-inh | 0.55 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.191 |
CYP3a4-sub | 0.028 |
CL | 4.347 |
T12 | 0.041 |
hERG | 0.989 |
Ames | 0.013 |
ROA | 0.006 |
SkinSen | 0.984 |
Carcinogencity | 0.013 |
EI | 0.628 |
Respiratory | 0.622 |
NR-Aromatase | 0.079 |
Antiviral | No |
Prediction | 0.644073 |