Chemoinformaics analysis of Thiophene,2-propyl-
Molecular Weight | 126.224 | nRot | 2 |
Heavy Atom Molecular Weight | 116.144 | nRig | 5 |
Exact Molecular Weight | 126.05 | nRing | 1 |
Solubility: LogS | -3.383 | nHRing | 1 |
Solubility: LogP | 3.292 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 0 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 21.2579 |
nHD | 0 | BPOL | 12.4921 |
QED | 0.571 |
Synth | 1.812 |
Natural Product Likeliness | -2.512 |
NR-PPAR-gamma | 0.157 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.044 |
MDCK | 0.0000691 |
BBB | 0.811 |
PPB | 0.943577 |
VDSS | 3.231 |
FU | 0.0713673 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.868 |
CYP2c19-sub | 0.387 |
CYP2c9-inh | 0.352 |
CYP2c9-sub | 0.719 |
CYP2d6-inh | 0.932 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.337 |
CL | 8.362 |
T12 | 0.411 |
hERG | 0.047 |
Ames | 0.015 |
ROA | 0.05 |
SkinSen | 0.408 |
Carcinogencity | 0.131 |
EI | 0.994 |
Respiratory | 0.231 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.937965 |