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CAS 1239987-91-7 CAY10786 molecular structure lightbox
CAS RN: 1239987-91-7

CAY10786

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  • Product code: starshine_CAS1239987-91-7
  • Purity/Analytical Methods: >99.0%
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1239987-91-7 / (E)-5-phenyl-1-thiophen-2-ylpent-2-en-1-one

Standard CAS: 1239987-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239987-91-7
Multi CAS
No
Molecular Formula
C15H14OS
Molecular Weight
242.300000
Exact Mass
242.076536
SMILES
C1=CC=C(C=C1)CC/C=C/C(=O)C2=CC=CS2
InChI
InChI=1S/C15H14OS/c16-14(15-11-6-12-17-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,5-8,10-12H,4,9H2/b10-5+
InChIKey
XUIAIACHIPOOHR-BJMVGYQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
72.55
TPSA
17.07

LogP / Solubility

WLOGP
4.12
MLOGP
3.63
XLogP3
4.3
Consensus LogP
4.02
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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