[email protected]
CAS 1888378-12-8 IDO-IN-9 molecular structure lightbox
CAS RN: 1888378-12-8

IDO-IN-9

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260313 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1888378-12-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1888378-12-8 / N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyano-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

Standard CAS: 1888378-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1888378-12-8
Multi CAS
No
Molecular Formula
C13H13BrFN7O3S
Molecular Weight
446.260000
Exact Mass
444.996800
SMILES
CS(=NC#N)(=O)CCNC1=NON=C1C(=NC2=CC(=C(C=C2)F)Br)NO
InChI
InChI=1S/C13H13BrFN7O3S/c1-26(24,18-7-16)5-4-17-12-11(21-25-22-12)13(20-23)19-8-2-3-10(15)9(14)6-8/h2-3,6,23H,4-5H2,1H3,(H,17,22)(H,19,20)
InChIKey
GGHPYZYCOWLIBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
94.98
TPSA
148.79

LogP / Solubility

WLOGP
2.02
MLOGP
1.81
XLogP3
2.6
Consensus LogP
2.14
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us