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CAS 68060-49-1 SUBSTANCE P (1-7) molecular structure lightbox
CAS RN: 68060-49-1

SUBSTANCE P (1-7)

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  • Product code: starshine_CAS68060-49-1
  • Purity/Analytical Methods: >99.0%
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68060-49-1 / 2-[[5-amino-2-[[5-amino-2-[[1-[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

Standard CAS: 68060-49-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68060-49-1
Multi CAS
Yes
Molecular Formula
C41H65N13O10
Molecular Weight
900.000000
Exact Mass
899.497735
InChI
InChI=1S/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)
InChIKey
KPHDBQWTCKBKIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
27
H-bond acceptors
12
H-bond donors
11
Molar refractivity
232.62
TPSA
396.94

LogP / Solubility

WLOGP
-3.72
MLOGP
-3.19
XLogP3
-6.1
Consensus LogP
-4.34
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
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)
-10.85

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
7.5

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