Chemoinformaics analysis of 2-Furoic acid, (3-cyanopropyl)dimethylsilyl ester
Molecular Weight | 237.331 | nRot | 5 |
Heavy Atom Molecular Weight | 222.211 | nRig | 7 |
Exact Molecular Weight | 237.082 | nRing | 1 |
Solubility: LogS | -3.606 | nHRing | 1 |
Solubility: LogP | 2.291 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 37.4079 |
nHD | 0 | BPOL | 35.3981 |
QED | 0.583 |
Synth | 2.967 |
Natural Product Likeliness | -0.758 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.05 |
Pgp-sub | 0.004 |
HIA | 0.279 |
CACO-2 | -4.664 |
MDCK | 0.0000906 |
BBB | 0.06 |
PPB | 0.992262 |
VDSS | 2.354 |
FU | 0.00884578 |
CYP1A2-inh | 0.751 |
CYP1A2-sub | 0.667 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.179 |
CYP2c9-sub | 0.609 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.099 |
CL | 6.255 |
T12 | 0.909 |
hERG | 0.009 |
Ames | 0.031 |
ROA | 0.716 |
SkinSen | 0.121 |
Carcinogencity | 0.768 |
EI | 0.988 |
Respiratory | 0.971 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.641365 |