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CAS 192231-16-6 Pyridine, 3-ethynyl-5-((2S)-1-methyl-2-pyrrolidinyl)-, (2Z)-2-butenedioate(1:1) molecular structure lightbox
CAS RN: 192231-16-6

Pyridine, 3-ethynyl-5-((2S)-1-methyl-2-pyrrolidinyl)-, (2Z)-2-butenedioate(1:1)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250217 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS192231-16-6
  • Purity/Analytical Methods: >99.0%
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192231-16-6 / (Z)-but-2-enedioic acid;3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine

Standard CAS: 192231-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192231-16-6
Multi CAS
No
Molecular Formula
C16H18N2O4
Molecular Weight
302.320000
Exact Mass
302.126657
SMILES
CN1CCC[C@H]1C2=CN=CC(=C2)C#C.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C12H14N2.C4H4O4/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2;5-3(6)1-2-4(7)8/h1,7-9,12H,4-6H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-;/m0./s1
InChIKey
BCPPKHPWLRPWBJ-OURKGEEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.19
TPSA
90.73

LogP / Solubility

WLOGP
1.54
MLOGP
1.37
XLogP3
1.54
Consensus LogP
1.48
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47

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
3

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