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CAS 86933-74-6 NEUROKININ A molecular structure lightbox
CAS RN: 86933-74-6

NEUROKININ A

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  • Product code: starshine_CAS86933-74-6
  • Purity/Analytical Methods: >99.0%
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86933-74-6 / 3-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-[[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 86933-74-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86933-74-6
Multi CAS
Yes
Molecular Formula
C50H80N14O14S
Molecular Weight
1133.300000
Exact Mass
1132.569914
InChI
InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1
InChIKey
HEAUFJZALFKPBA-JPQUDPSNSA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
37
H-bond acceptors
17
H-bond donors
16
Molar refractivity
289.28
TPSA
463.47

LogP / Solubility

WLOGP
-4.57
MLOGP
-3.91
XLogP3
-4.8
Consensus LogP
-4.43
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.68
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)
-12.88

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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