CAS RN: 1335138-89-0
DS-1040 (Tosylate)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250120 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1335138-89-0
- Purity/Analytical Methods: >99.0%
1335138-89-0 / (2S)-5-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid;4-methylbenzenesulfonic acid
Basic Information
CAS
1335138-89-0
Multi CAS
No
Molecular Formula
C23H35N3O5S
Molecular Weight
465.600000
Exact Mass
465.229742
SMILES
CC1CCC(CC1)N2C=C(N=C2)C[C@H](CCCN)C(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C16H27N3O2.C7H8O3S/c1-12-4-6-15(7-5-12)19-10-14(18-11-19)9-13(16(20)21)3-2-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,15H,2-9,17H2,1H3,(H,20,21);2-5H,1H3,(H,8,9,10)/t12?,13-,15?;/m0./s1
InChIKey
BEUWOXSXOMMLGF-JYGFLIHTSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
123.01
TPSA
135.51
LogP / Solubility
WLOGP
3.86
MLOGP
3.43
XLogP3
3.86
Consensus LogP
3.72
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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