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CAS 178249-42-8 NOCICEPTIN (1-7) molecular structure lightbox
CAS RN: 178249-42-8

NOCICEPTIN (1-7)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS178249-42-8
  • Purity/Analytical Methods: >99.0%
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178249-42-8 / (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoic acid

Standard CAS: 178249-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178249-42-8
Multi CAS
No
Molecular Formula
C31H41N7O9
Molecular Weight
655.700000
Exact Mass
655.296576
SMILES
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI
InChI=1S/C31H41N7O9/c1-18(31(46)47)36-25(41)17-35-30(45)27(19(2)39)38-29(44)23(14-21-11-7-4-8-12-21)37-26(42)16-33-24(40)15-34-28(43)22(32)13-20-9-5-3-6-10-20/h3-12,18-19,22-23,27,39H,13-17,32H2,1-2H3,(H,33,40)(H,34,43)(H,35,45)(H,36,41)(H,37,42)(H,38,44)(H,46,47)/t18-,19+,22-,23-,27-/m0/s1
InChIKey
KVTLKXLQUDUFSD-FLSSTNBBSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
18
H-bond acceptors
9
H-bond donors
9
Molar refractivity
168.08
TPSA
258.15

LogP / Solubility

WLOGP
-2.91
MLOGP
-2.51
XLogP3
-3.3
Consensus LogP
-2.91
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.66
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)
-8.79

Drug-likeness / Medicinal Chemistry

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

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