CAS RN: 477888-48-5
3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophene-2-carboxylic acid
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS477888-48-5
- Purity/Analytical Methods: >99.0%
477888-48-5 / 3-(2,5-dimethylpyrrol-1-yl)thiophene-2-carboxylic acid
Basic Information
CAS
477888-48-5
Multi CAS
No
Molecular Formula
C11H11NO2S
Molecular Weight
221.280000
Exact Mass
221.051050
InChI
InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)9-5-6-15-10(9)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKey
ISEFROSMDUZELK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.08
TPSA
42.23
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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