CAS RN: 1112978-84-3
Leucettine L41
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: starshine_CAS1112978-84-3
- Purity/Analytical Methods: >99.0%
1112978-84-3 / (4Z)-2-anilino-4-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-5-one
RefChem:153052 | ((5Z)5-(1,3-benzodioxol-5-yl)methylene-2-phenylamino-3,5-dihydro-4H-imidazol-4-one) | leucettine L41
Basic Information
CAS
1112978-84-3
Multi CAS
Yes
Molecular Formula
C17H13N3O3
Molecular Weight
307.300000
Exact Mass
307.095691
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)NC(=N3)NC4=CC=CC=C4
InChI
InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)/b13-8-
InChIKey
PGPHHJBZEGSUNE-JYRVWZFOSA-N
Synonyms
RefChem:153052
((5Z)5-(1,3-benzodioxol-5-yl)methylene-2-phenylamino-3,5-dihydro-4H-imidazol-4-one)
leucettine L41
CHEMBL1802358
(5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-4-one
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.18
TPSA
71.95
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.5
Consensus LogP
2.31
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 1112982-76-9 N-(5-BroMothiazolo[5,4-b]pyridin-2-yl)acetaMide molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
N-(5-BroMothiazolo[5,4-b]pyridin-2-yl)acetaMide
- CAS RN: 1112982-76-9
- Product Code: starshine_CAS1112982-76-9
- Purity/Analytical method: >99.0%
-
2-(3-(Methoxycarbonyl)bicyclo[1.1.1]pentan-1-yl)acetic acid
- CAS RN: 1113001-63-0
- Product Code: SSC-012114
-
3-(2-(tert-Butoxy)-2-oxoethyl)bicyclo[1.1.1]pentane-1-carboxylicacid
- CAS RN: 1113001-76-5
- Product Code: SSC-012115
-
tert-Butyl2-(3-(hydroxymethyl)bicyclo[1.1.1]pentan-1-yl)acetate
- CAS RN: 1113001-78-7
- Product Code: SSC-012116
-
Methyl3-(bromomethyl)bicyclo[1.1.1]pentane-1-carboxylate
- CAS RN: 1113001-87-8
- Product Code: SSC-012117
-
![CAS 1112982-76-9 N-(5-BroMothiazolo[5,4-b]pyridin-2-yl)acetaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1112982-76-9.gif)
![CAS 1113001-63-0 2-(3-(Methoxycarbonyl)bicyclo[1.1.1]pentan-1-yl)acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1113001-63-0.gif)
![CAS 1113001-76-5 3-(2-(tert-Butoxy)-2-oxoethyl)bicyclo[1.1.1]pentane-1-carboxylicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1113001-76-5.gif)
![CAS 1113001-78-7 tert-Butyl2-(3-(hydroxymethyl)bicyclo[1.1.1]pentan-1-yl)acetate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1113001-78-7.gif)
![CAS 1113001-87-8 Methyl3-(bromomethyl)bicyclo[1.1.1]pentane-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1113001-87-8.gif)
