CAS RN: 1226895-20-0
ATB 346
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock3 grade groups
- Product code: starshine_CAS1226895-20-0
- Purity/Analytical Methods: >99.0%
1226895-20-0 / (4-carbamothioylphenyl) 2-(6-methoxynaphthalen-2-yl)propanoate
Basic Information
CAS
1226895-20-0
Multi CAS
No
Molecular Formula
C21H19NO3S
Molecular Weight
365.400000
Exact Mass
365.108565
SMILES
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N
InChI
InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)
InChIKey
YCNMAPLPQYQJFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.88
TPSA
61.55
LogP / Solubility
WLOGP
4.19
MLOGP
3.71
XLogP3
4.2
Consensus LogP
4.03
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97
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
3
Customers Also Viewed
-
![CAS 1226898-27-6 (R)-4-tert-Butyl-2-[(SP)-2-(diphenylphosphino)ferrocenyl]-2-oxazoline molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
(R)-4-tert-Butyl-2-[(SP)-2-(diphenylphosphino)ferrocenyl]-2-oxazoline
- CAS RN: 1226898-27-6
- Product Code: SSC-025818
-
tert-butyl 2-chloro-5-oxo-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate
- CAS RN: 1226898-92-5
- Product Code: SSC-025819
-
2-CHLORO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE
- CAS RN: 1226898-93-6
- Product Code: SSC-025820
-
-
N-[(11bS)-2,6-di-1-naphthalenyl-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide
- CAS RN: 1226907-33-0
- Product Code: SSC-025823
-
4-(4-(chloromethyl)benzyl)morpholine hydrochloride
- CAS RN: 1226917-12-9
- Product Code: SSC-025824
![CAS 1226898-27-6 (R)-4-tert-Butyl-2-[(SP)-2-(diphenylphosphino)ferrocenyl]-2-oxazoline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1226898-27-6.gif)
![CAS 1226907-33-0 N-[(11bS)-2,6-di-1-naphthalenyl-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-Methanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1226907-33-0.gif)
