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CAS 1418033-25-6 LMK-235 molecular structure lightbox
CAS RN: 1418033-25-6

LMK-235

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13 package records12 with current stock2 grade groups
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  • Product code: starshine_CAS1418033-25-6
  • Purity/Analytical Methods: >99.0%
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1418033-25-6 / N-[6-(hydroxyamino)-6-oxohexoxy]-3,5-dimethylbenzamide

Standard CAS: 1418033-25-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1418033-25-6
Multi CAS
No
Molecular Formula
C15H22N2O4
Molecular Weight
294.350000
Exact Mass
294.157957
SMILES
CC1=CC(=CC(=C1)C(=O)NOCCCCCC(=O)NO)C
InChI
InChI=1S/C15H22N2O4/c1-11-8-12(2)10-13(9-11)15(19)17-21-7-5-3-4-6-14(18)16-20/h8-10,20H,3-7H2,1-2H3,(H,16,18)(H,17,19)
InChIKey
VRYZCEONIWEUAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.73
TPSA
87.66

LogP / Solubility

WLOGP
2.03
MLOGP
1.8
XLogP3
1.8
Consensus LogP
1.88
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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