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CAS 23815-88-5 BRADYKININ (1-6) molecular structure lightbox
CAS RN: 23815-88-5

BRADYKININ (1-6)

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250809 10mg Out of stock Inquiry
Batchno.20260123 5mg Out of stock Inquiry
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  • Product code: starshine_CAS23815-88-5
  • Purity/Analytical Methods: >99.0%
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23815-88-5 / (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

Standard CAS: 23815-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23815-88-5
Multi CAS
No
Molecular Formula
C30H45N9O8
Molecular Weight
659.700000
Exact Mass
659.339109
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C30H45N9O8/c31-19(9-4-12-34-30(32)33)27(44)39-14-6-11-23(39)28(45)38-13-5-10-22(38)26(43)35-16-24(41)36-20(15-18-7-2-1-3-8-18)25(42)37-21(17-40)29(46)47/h1-3,7-8,19-23,40H,4-6,9-17,31H2,(H,35,43)(H,36,41)(H,37,42)(H,46,47)(H4,32,33,34)/t19-,20-,21-,22-,23-/m0/s1
InChIKey
DXJRNQYAYGIHLF-VUBDRERZSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
8
Molar refractivity
169.09
TPSA
275.87

LogP / Solubility

WLOGP
-3.25
MLOGP
-2.8
XLogP3
-4.7
Consensus LogP
-3.58
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-9.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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