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CAS 1429618-03-0 4-ETHYL-3-(2-{PYRAZOLO[1,5-A]PYRIMIDIN-6-YL}ETHYNYL)BENZOIC ACID molecular structure lightbox
CAS RN: 1429618-03-0

4-ETHYL-3-(2-{PYRAZOLO[1,5-A]PYRIMIDIN-6-YL}ETHYNYL)BENZOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250121 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1429618-03-0
  • Purity/Analytical Methods: >99.0%
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1429618-03-0 / 4-ethyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid

Standard CAS: 1429618-03-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429618-03-0
Multi CAS
No
Molecular Formula
C17H13N3O2
Molecular Weight
291.300000
Exact Mass
291.100777
SMILES
CCC1=C(C=C(C=C1)C(=O)O)C#CC2=CN3C(=CC=N3)N=C2
InChI
InChI=1S/C17H13N3O2/c1-2-13-5-6-15(17(21)22)9-14(13)4-3-12-10-18-16-7-8-19-20(16)11-12/h5-11H,2H2,1H3,(H,21,22)
InChIKey
RPTLNQGKEBHGPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.75
TPSA
67.49

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.7
Consensus LogP
2.4
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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