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CAS 201943-63-7 LY 341495 molecular structure lightbox
CAS RN: 201943-63-7

LY 341495

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250228 2mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS201943-63-7
  • Purity/Analytical Methods: >99.0%
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201943-63-7 / trans-(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid

Standard CAS: 201943-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201943-63-7
Multi CAS
No
Molecular Formula
C20H19NO5
Molecular Weight
353.400000
Exact Mass
353.126323
SMILES
C1[C@@H]([C@H]1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O
InChI
InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1
InChIKey
VLZBRVJVCCNPRJ-KPHUOKFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
93.21
TPSA
109.85

LogP / Solubility

WLOGP
2.82
MLOGP
2.5
XLogP3
-0.2
Consensus LogP
1.71
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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