Chemoinformaics analysis of 1-Butene, 2-methyl-4-[(3-methyl-2-butenyl)oxy]-
Molecular Weight | 154.253 | nRot | 5 |
Heavy Atom Molecular Weight | 136.109 | nRig | 2 |
Exact Molecular Weight | 154.136 | nRing | 0 |
Solubility: LogS | -2.974 | nHRing | 0 |
Solubility: LogP | 3.576 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.5043 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.437 |
Synth | 2.793 |
Natural Product Likeliness | 1.164 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.379 |
MDCK | 0.000018 |
BBB | 0.974 |
PPB | 0.740812 |
VDSS | 1.813 |
FU | 0.248167 |
CYP1A2-inh | 0.361 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.141 |
CYP2c19-sub | 0.763 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.316 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.316 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.23 |
CL | 12.369 |
T12 | 0.5 |
hERG | 0.018 |
Ames | 0.008 |
ROA | 0.007 |
SkinSen | 0.597 |
Carcinogencity | 0.68 |
EI | 0.989 |
Respiratory | 0.024 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.94018 |