Chemoinformaics analysis of PERILLALDEHYDE-OXIME
Molecular Weight | 165.236 | nRot | 2 |
Heavy Atom Molecular Weight | 150.116 | nRig | 8 |
Exact Molecular Weight | 165.115 | nRing | 1 |
Solubility: LogS | -2.918 | nHRing | 0 |
Solubility: LogP | 2.795 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | 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 | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.6039 |
nHD | 1 | BPOL | 15.0481 |
QED | 0.29 |
Synth | 3.903 |
Natural Product Likeliness | 1.652 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.015 |
CACO-2 | -4.493 |
MDCK | 0.0000254 |
BBB | 0.985 |
PPB | 0.633626 |
VDSS | 1.513 |
FU | 0.408414 |
CYP1A2-inh | 0.46 |
CYP1A2-sub | 0.642 |
CYP2c19-inh | 0.199 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.714 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.217 |
CL | 2.508 |
T12 | 0.455 |
hERG | 0.022 |
Ames | 0.029 |
ROA | 0.02 |
SkinSen | 0.911 |
Carcinogencity | 0.929 |
EI | 0.977 |
Respiratory | 0.946 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.93 |