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CAS 110448-31-2 ML-9 molecular structure lightbox
CAS RN: 110448-31-2

ML-9

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Batchno.20250130 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS110448-31-2
  • Purity/Analytical Methods: >99.0%
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110448-31-2 / 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane

ML-9 free base | UNII-LTJ3F5128V | LTJ3F5128V

Standard CAS: 110448-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110448-31-2
Multi CAS
No
Molecular Formula
C15H17ClN2O2S
Molecular Weight
324.800000
Exact Mass
324.069927
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl
InChI
InChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKey
OZSMSRIUUDGTEP-UHFFFAOYSA-N
Synonyms
ML-9 free base UNII-LTJ3F5128V LTJ3F5128V DTXSID00149246 1H-1,4-Diazepine, 1-((5-chloro-1-naphthalenyl)sulfonyl)hexahydro-)

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.2
TPSA
49.41

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.6
Consensus LogP
2.42
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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