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CAS 267234-08-2 [NPHE1]NOCICEPTIN(1-13)NH2 molecular structure lightbox
CAS RN: 267234-08-2

[NPHE1]NOCICEPTIN(1-13)NH2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 1mg / 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS267234-08-2
  • Purity/Analytical Methods: >99.0%
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267234-08-2 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[2-(benzylamino)acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

Standard CAS: 267234-08-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
267234-08-2
Multi CAS
No
Molecular Formula
C61H100N22O15
Molecular Weight
1381.600000
Exact Mass
1380.773851
SMILES
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O
InChI
InChI=1S/C61H100N22O15/c1-35(75-48(88)33-74-59(98)50(37(3)85)83-57(96)44(28-38-16-6-4-7-17-38)77-49(89)32-73-47(87)31-72-46(86)30-69-29-39-18-8-5-9-19-39)52(91)79-43(23-15-27-71-61(67)68)55(94)81-41(21-11-13-25-63)56(95)82-45(34-84)58(97)76-36(2)53(92)80-42(22-14-26-70-60(65)66)54(93)78-40(51(64)90)20-10-12-24-62/h4-9,16-19,35-37,40-45,50,69,84-85H,10-15,20-34,62-63H2,1-3H3,(H2,64,90)(H,72,86)(H,73,87)(H,74,98)(H,75,88)(H,76,97)(H,77,89)(H,78,93)(H,79,91)(H,80,92)(H,81,94)(H,82,95)(H,83,96)(H4,65,66,70)(H4,67,68,71)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,50-/m0/s1
InChIKey
NMBZIPCESQREMT-UVDGFCMYSA-N

Computed Properties

Structural Parameters

Heavy atom count
98
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
48
H-bond acceptors
20
H-bond donors
22
Molar refractivity
359.64
TPSA
625.62

LogP / Solubility

WLOGP
-9.01
MLOGP
-7.78
XLogP3
-7
Consensus LogP
-7.93
Log S (ESOL)
0.35
Class (ESOL)
Highly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble

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)
-17.54

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
9

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