Chemoinformaics analysis of NEPETALIC-ANHYDRIDE
Molecular Weight | 364.482 | nRot | 2 |
Heavy Atom Molecular Weight | 332.226 | nRig | 22 |
Exact Molecular Weight | 364.225 | nRing | 4 |
Solubility: LogS | -3.913 | nHRing | 2 |
Solubility: LogP | 3.796 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 60.4174 |
nHD | 0 | BPOL | 39.0466 |
QED | 0.698 |
Synth | 5.135 |
Natural Product Likeliness | 1.645 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.978 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.852 |
MDCK | 0.0000644 |
BBB | 0.718 |
PPB | 0.920813 |
VDSS | 1.916 |
FU | 0.0614974 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.595 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.305 |
CYP3a4-inh | 0.279 |
CYP3a4-sub | 0.668 |
CL | 16.25 |
T12 | 0.03 |
hERG | 0.012 |
Ames | 0.03 |
ROA | 0.709 |
SkinSen | 0.051 |
Carcinogencity | 0.36 |
EI | 0.016 |
Respiratory | 0.331 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.575151 |