Chemoinformaics analysis of 9-Methyldec-2-enal
Molecular Weight | 198.218 | nRot | 4 |
Heavy Atom Molecular Weight | 184.106 | nRig | 6 |
Exact Molecular Weight | 198.089 | nRing | 1 |
Solubility: LogS | -0.223 | nHRing | 0 |
Solubility: LogP | -0.455 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 29.2431 |
nHD | 3 | BPOL | 15.7809 |
QED | 0.657 |
Synth | 2.21 |
Natural Product Likeliness | 1.068 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.048 |
HIA | 0.16 |
CACO-2 | -4.458 |
MDCK | 0.00137585 |
BBB | 0.286 |
PPB | 0.144521 |
VDSS | 0.757 |
FU | 0.737386 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.583 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.301 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.591 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.323 |
CL | 10.324 |
T12 | 0.883 |
hERG | 0.04 |
Ames | 0.358 |
ROA | 0.031 |
SkinSen | 0.692 |
Carcinogencity | 0.179 |
EI | 0.924 |
Respiratory | 0.023 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.892737 |