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CAS 13616-29-0 GSK837149A molecular structure lightbox
CAS RN: 13616-29-0

GSK837149A

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Batchno.20260301 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13616-29-0
  • Purity/Analytical Methods: >99.0%
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13616-29-0 / 1,3-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]urea

Standard CAS: 13616-29-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13616-29-0
Multi CAS
No
Molecular Formula
C23H22N8O5S2
Molecular Weight
554.600000
Exact Mass
554.115458
SMILES
CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC(=N4)C
InChI
InChI=1S/C23H22N8O5S2/c1-15-11-13-24-21(26-15)30-37(33,34)19-7-3-17(4-8-19)28-23(32)29-18-5-9-20(10-6-18)38(35,36)31-22-25-14-12-16(2)27-22/h3-14H,1-2H3,(H,24,26,30)(H,25,27,31)(H2,28,29,32)
InChIKey
RSINKZJTTORDAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.09
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
4
Molar refractivity
140.68
TPSA
185.03

LogP / Solubility

WLOGP
3.13
MLOGP
2.8
XLogP3
1.6
Consensus LogP
2.51
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.88

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
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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