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CAS 138908-40-4 CL 316243 molecular structure lightbox
CAS RN: 138908-40-4

CL 316243

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260408 10mg Out of stock Inquiry
Batchno.20250530 1mg In stock Inquiry
Batchno.20250807 5mg In stock Inquiry
  • Product code: starshine_CAS138908-40-4
  • Purity/Analytical Methods: >99.0%
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138908-40-4 / disodium;5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

Standard CAS: 138908-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138908-40-4
Multi CAS
No
Molecular Formula
C20H18ClNNa2O7
Molecular Weight
465.800000
Exact Mass
465.056718
SMILES
C[C@H](CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NC[C@@H](C3=CC(=CC=C3)Cl)O.[Na+].[Na+]
InChI
InChI=1S/C20H20ClNO7.2Na/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27;;/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2/t11-,15+;;/m1../s1
InChIKey
FUZBPOHHSBDTJQ-CFOQQKEYSA-L

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
98.02
TPSA
130.98

LogP / Solubility

WLOGP
-6.43
MLOGP
-5.63
XLogP3
-6.43
Consensus LogP
-6.16
Log S (ESOL)
1.56
Class (ESOL)
Highly soluble
Log S (Ali)
1.26
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.69
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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