![CAS 337308-63-1 (4R,5R)-1,3-Dimethyl-4,5-diphenyl-2-[(S)-1-benzyl-2-hydroxyethylimino]imidazolidine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d2898-jpgcontextbwfzdgvyfhjvb3r8mzc5nzh8aw1hz2uvanblz3xoyzavage2lzg5mzaxmtcymji0mzavrdi4otguanbnfdhhymm5nmyyyty4yzyzmtaxzjfjzwi2otu0otnjnjc3mta4mjyxztnlzmexyjy4nja3nmrmytgymgzjy2yzndy.jpeg)
CAS RN: 337308-63-1
(4R,5R)-1,3-Dimethyl-4,5-diphenyl-2-[(S)-1-benzyl-2-hydroxyethylimino]imidazolidine
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: ICTD2898
- Purity/Analytical Methods: >98.0%(HPLC)(N)
337308-63-1 / (2S)-2-[[(4R,5R)-1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene]amino]-3-phenylpropan-1-ol
Basic Information
CAS
337308-63-1
Multi CAS
Yes
Molecular Formula
C26H29N3O
Molecular Weight
399.500000
Exact Mass
399.231063
InChI
InChI=1S/C26H29N3O/c1-28-24(21-14-8-4-9-15-21)25(22-16-10-5-11-17-22)29(2)26(28)27-23(19-30)18-20-12-6-3-7-13-20/h3-17,23-25,30H,18-19H2,1-2H3/t23-,24+,25+/m0/s1
InChIKey
RAFFEHDNCQXIQG-ISJGIBHGSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
122.35
TPSA
39.07
LogP / Solubility
WLOGP
4.31
MLOGP
3.81
XLogP3
4
Consensus LogP
4.04
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.55
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)
-2.1
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
4.5
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