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CAS 1947-37-1 TETRAGASTRIN molecular structure lightbox
CAS RN: 1947-37-1

TETRAGASTRIN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260328 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1947-37-1
  • Purity/Analytical Methods: >99.0%
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1947-37-1 / (3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 1947-37-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1947-37-1
Multi CAS
No
Molecular Formula
C29H36N6O6S
Molecular Weight
596.700000
Exact Mass
596.241704
SMILES
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N
InChI
InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1
InChIKey
RGYLYUZOGHTBRF-BIHRQFPBSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
15
Fraction Csp3
0.34
Rotatable bonds
16
H-bond acceptors
7
H-bond donors
7
Molar refractivity
160.36
TPSA
209.5

LogP / Solubility

WLOGP
0.45
MLOGP
0.44
XLogP3
-2.1
Consensus LogP
-0.4
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
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)
-6.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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