Chemoinformaics analysis of (2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal
Molecular Weight | 168.236 | nRot | 3 |
Heavy Atom Molecular Weight | 152.108 | nRig | 7 |
Exact Molecular Weight | 168.115 | nRing | 1 |
Solubility: LogS | -1.128 | nHRing | 1 |
Solubility: LogP | 1.607 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
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 | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.475 |
Synth | 4.469 |
Natural Product Likeliness | 3.515 |
NR-PPAR-gamma | 0.815 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.319 |
MDCK | 0.00003 |
BBB | 0.96 |
PPB | 0.479198 |
VDSS | 1.611 |
FU | 0.56106 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.694 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.606 |
CL | 10.045 |
T12 | 0.544 |
hERG | 0.023 |
Ames | 0.69 |
ROA | 0.493 |
SkinSen | 0.966 |
Carcinogencity | 0.069 |
EI | 0.986 |
Respiratory | 0.954 |
NR-Aromatase | 0.145 |
Antiviral | No |
Prediction | 0.942871 |