Chemoinformaics analysis of NEPETAEFOLIN
Molecular Weight | 404.459 | nRot | 1 |
Heavy Atom Molecular Weight | 376.235 | nRig | 30 |
Exact Molecular Weight | 404.184 | nRing | 6 |
Solubility: LogS | -4.299 | nHRing | 4 |
Solubility: LogP | 2.142 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 22 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 61.0242 |
nHD | 0 | BPOL | 38.5058 |
QED | 0.49 |
Synth | 6.948 |
Natural Product Likeliness | 3.583 |
NR-PPAR-gamma | 0.757 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.907 |
Pgp-sub | 0.014 |
HIA | 0.014 |
CACO-2 | -5.22 |
MDCK | 0.0000239 |
BBB | 0.393 |
PPB | 0.620777 |
VDSS | 1.206 |
FU | 0.229776 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.983 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.749 |
CYP3a4-sub | 0.935 |
CL | 7.937 |
T12 | 0.18 |
hERG | 0.05 |
Ames | 0.08 |
ROA | 0.991 |
SkinSen | 0.087 |
Carcinogencity | 0.983 |
EI | 0.019 |
Respiratory | 0.103 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.677828 |