[email protected]
CAS 991-01-5 ISODESMOSINE STANDARD molecular structure lightbox
CAS RN: 991-01-5

ISODESMOSINE STANDARD

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS991-01-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

991-01-5 / 2-amino-6-[2-(4-amino-4-carboxybutyl)-3,5-bis(3-amino-3-carboxypropyl)pyridin-1-ium-1-yl]hexanoic acid

Standard CAS: 991-01-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
991-01-5
Multi CAS
Yes
Molecular Formula
C24H40N5O8
Molecular Weight
526.600000
Exact Mass
526.287688
InChI
InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1
InChIKey
RGXCTRIQQODGIZ-UHFFFAOYSA-O

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
19
H-bond acceptors
8
H-bond donors
8
Molar refractivity
132.51
TPSA
257.16

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.86
XLogP3
-10.1
Consensus LogP
-3.99
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.52
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)
-6.66

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Customers Also Viewed

Get In Touch

Contact Us