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CAS 1345964-89-7 ML 154 molecular structure lightbox
CAS RN: 1345964-89-7

ML 154

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Batchno.20250121 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1345964-89-7
  • Purity/Analytical Methods: >99.0%
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1345964-89-7 / [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-lambda5-phosphane bromide

Standard CAS: 1345964-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1345964-89-7
Multi CAS
No
Molecular Formula
C29H26BrN2PS
Molecular Weight
545.500000
Exact Mass
544.073770
SMILES
CC1=C([N+]2=CC=CC=C2N1C/C=C/C3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5.[Br-]
InChI
InChI=1S/C29H26N2PS.BrH/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25;/h2-22H,23H2,1H3;1H/q+1;/p-1/b16-13+;
InChIKey
CJAQCMBWGUOBIX-ZUQRMPMESA-M

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
27
Fraction Csp3
0.07
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
143.88
TPSA
9.03

LogP / Solubility

WLOGP
2.01
MLOGP
1.81
XLogP3
2.01
Consensus LogP
1.94
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62

Drug-likeness / Medicinal Chemistry

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

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