Chemoinformaics analysis of 2-Methylbutyl angelate
Molecular Weight | 170.252 | nRot | 4 |
Heavy Atom Molecular Weight | 152.108 | nRig | 2 |
Exact Molecular Weight | 170.131 | nRing | 0 |
Solubility: LogS | -2.325 | nHRing | 0 |
Solubility: LogP | 3.123 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | 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 | 18 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.478 |
Synth | 2.975 |
Natural Product Likeliness | 1.725 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.025 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.329 |
MDCK | 0.0000233 |
BBB | 0.402 |
PPB | 0.848355 |
VDSS | 1.189 |
FU | 0.187449 |
CYP1A2-inh | 0.923 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.827 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.65 |
CYP2c9-sub | 0.301 |
CYP2d6-inh | 0.532 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.278 |
CL | 9.776 |
T12 | 0.783 |
hERG | 0.024 |
Ames | 0.008 |
ROA | 0.027 |
SkinSen | 0.917 |
Carcinogencity | 0.282 |
EI | 0.989 |
Respiratory | 0.725 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.949017 |