CAS RN: 2288710-15-4
1H-Pyrrole-2-carboxylic acid, 3-(3,4-difluorophenyl)-5-methyl-, ethyl ester
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- Product code: starshine_CAS2288710-15-4
- Purity/Analytical Methods: >99.0%
2288710-15-4 / ethyl 3-(3,4-difluorophenyl)-5-methyl-1H-pyrrole-2-carboxylate
Basic Information
CAS
2288710-15-4
Multi CAS
No
Molecular Formula
C14H13F2NO2
Molecular Weight
265.250000
Exact Mass
265.091435
SMILES
CCOC(=O)C1=C(C=C(N1)C)C2=CC(=C(C=C2)F)F
InChI
InChI=1S/C14H13F2NO2/c1-3-19-14(18)13-10(6-8(2)17-13)9-4-5-11(15)12(16)7-9/h4-7,17H,3H2,1-2H3
InChIKey
BKRPYHNBXJAIGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.84
TPSA
42.09
LogP / Solubility
WLOGP
3.45
MLOGP
3.04
XLogP3
3.5
Consensus LogP
3.33
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly 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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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