CAS RN: 1656305-30-4
L-Phe-Cit-PAB
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.20260302 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1656305-30-4
- Purity/Analytical Methods: >99.0%
1656305-30-4 / 2-[N-(2-amino-3-phenylpropanoyl)-4-(hydroxymethyl)anilino]-5-(carbamoylamino)pentanamide
Basic Information
CAS
1656305-30-4
Multi CAS
No
Molecular Formula
C22H29N5O4
Molecular Weight
427.500000
Exact Mass
427.221954
SMILES
C1=CC=C(C=C1)CC(C(=O)N(C2=CC=C(C=C2)CO)C(CCCNC(=O)N)C(=O)N)N
InChI
InChI=1S/C22H29N5O4/c23-18(13-15-5-2-1-3-6-15)21(30)27(17-10-8-16(14-28)9-11-17)19(20(24)29)7-4-12-26-22(25)31/h1-3,5-6,8-11,18-19,28H,4,7,12-14,23H2,(H2,24,29)(H3,25,26,31)
InChIKey
UQJFJUGSDNWGMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
5
Molar refractivity
117.77
TPSA
164.77
LogP / Solubility
WLOGP
0.38
MLOGP
0.37
XLogP3
-0.1
Consensus LogP
0.22
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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