CAS RN: 132465-10-2
2-(1-THIENYL)ETHYL-3,4-DIHYDROXYBENZYLIDENE-CYANOACETATE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS132465-10-2
- Purity/Analytical Methods: >99.0%
132465-10-2 / 2-thiophen-2-ylethyl (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
132465-10-2
Multi CAS
No
Molecular Formula
C16H13NO4S
Molecular Weight
315.300000
Exact Mass
315.056529
SMILES
C1=CSC(=C1)CCOC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C16H13NO4S/c17-10-12(8-11-3-4-14(18)15(19)9-11)16(20)21-6-5-13-2-1-7-22-13/h1-4,7-9,18-19H,5-6H2/b12-8+
InChIKey
KCGLTUBCAGZLHP-XYOKQWHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
82.34
TPSA
90.55
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
3.1
Consensus LogP
2.82
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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