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CAS 20696-60-0 H-TRP-TRP-OH molecular structure lightbox
CAS RN: 20696-60-0

H-TRP-TRP-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS20696-60-0
  • Purity/Analytical Methods: >99.0%
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20696-60-0 / (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Standard CAS: 20696-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20696-60-0
Multi CAS
No
Molecular Formula
C22H22N4O3
Molecular Weight
390.400000
Exact Mass
390.169191
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N
InChI
InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)/t17-,20-/m0/s1
InChIKey
NQIHMZLGCZNZBN-PXNSSMCTSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
5
Molar refractivity
111.55
TPSA
124

LogP / Solubility

WLOGP
2.33
MLOGP
2.07
XLogP3
-0.3
Consensus LogP
1.37
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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