CAS RN: 185351-19-3
N-(1,4-Dihydro-1,4-dioxo-2-naphthalenyl)-L-tryptophan
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260504 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS185351-19-3
- Purity/Analytical Methods: >99.0%
185351-19-3 / (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid
Basic Information
CAS
185351-19-3
Multi CAS
No
Molecular Formula
C21H16N2O4
Molecular Weight
360.400000
Exact Mass
360.111007
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O
InChI
InChI=1S/C21H16N2O4/c24-19-10-17(20(25)15-7-2-1-6-14(15)19)23-18(21(26)27)9-12-11-22-16-8-4-3-5-13(12)16/h1-8,10-11,18,22-23H,9H2,(H,26,27)/t18-/m0/s1
InChIKey
DZZUYZXINNHEGM-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.1
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
99.75
TPSA
99.26
LogP / Solubility
WLOGP
2.72
MLOGP
2.41
XLogP3
3.4
Consensus LogP
2.84
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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