[email protected]
CAS 158599-72-5 Caloxetic acid molecular structure lightbox
CAS RN: 158599-72-5

Caloxetic acid

Product Availability

Choose a grade to view its available package options.

3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251016 10mg Out of stock Inquiry
Batchno.20250305 1mg Out of stock Inquiry
Batchno.20250609 5mg Out of stock Inquiry
  • Product code: starshine_CAS158599-72-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

158599-72-5 / 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

Standard CAS: 158599-72-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158599-72-5
Multi CAS
No
Molecular Formula
C23H33N3O11
Molecular Weight
527.500000
Exact Mass
527.211509
SMILES
CCOC1=CC=C(C=C1)C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t17-/m0/s1
InChIKey
AQOXEJNYXXLRQQ-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
20
H-bond acceptors
9
H-bond donors
5
Molar refractivity
127.74
TPSA
205.45

LogP / Solubility

WLOGP
-0.67
MLOGP
-0.55
XLogP3
-6.2
Consensus LogP
-2.47
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.42

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501

Customers Also Viewed

Get In Touch

Contact Us