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CAS 968-81-0 ACETOHEXAMIDE molecular structure lightbox
CAS RN: 968-81-0

ACETOHEXAMIDE

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  • Product code: starshine_CAS968-81-0
  • Purity/Analytical Methods: >99.0%
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968-81-0 / 1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea

Standard CAS: 968-81-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
968-81-0
Multi CAS
No
Molecular Formula
C15H20N2O4S
Molecular Weight
324.400000
Exact Mass
324.114378
InChI
InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
InChIKey
VGZSUPCWNCWDAN-UHFFFAOYSA-N

Physical Properties

Melting Point
370 to 374 °F (NTP, 1992) 188-190 °C 188 - 190 °C
Physical Description
Acetohexamide is a white fluffy crystalline powder with almost no odor. (NTP, 1992) Solid
Appearance
Crystals from 90% aq ethanol WHITE CRYSTALLINE POWDER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.17
TPSA
92.34

LogP / Solubility

WLOGP
2.21
MLOGP
1.96
XLogP3
2.4
Consensus LogP
2.19
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-3.13

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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