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CAS 491851-53-7 HEMOKININ 1 (HUMAN) molecular structure lightbox
CAS RN: 491851-53-7

HEMOKININ 1 (HUMAN)

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  • Product code: starshine_CAS491851-53-7
  • Purity/Analytical Methods: >99.0%
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491851-53-7 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide

Standard CAS: 491851-53-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
491851-53-7
Multi CAS
Yes
Molecular Formula
C54H84N14O14S
Molecular Weight
1185.400000
Exact Mass
1184.601215
InChI
InChI=1S/C54H84N14O14S/c1-30(2)24-38(51(79)64-35(46(58)74)21-23-83-5)63-44(73)27-59-48(76)39(25-33-14-8-6-9-15-33)66-52(80)40(26-34-16-10-7-11-17-34)67-50(78)37(19-20-42(56)71)65-53(81)41(29-69)68-47(75)31(3)61-49(77)36(18-12-13-22-55)62-43(72)28-60-54(82)45(57)32(4)70/h6-11,14-17,30-32,35-41,45,69-70H,12-13,18-29,55,57H2,1-5H3,(H2,56,71)(H2,58,74)(H,59,76)(H,60,82)(H,61,77)(H,62,72)(H,63,73)(H,64,79)(H,65,81)(H,66,80)(H,67,78)(H,68,75)/t31-,32+,35-,36-,37-,38-,39-,40-,41-,45-/m0/s1
InChIKey
NYBLUYYRUFKGTB-XJCFQSCISA-N

Computed Properties

Structural Parameters

Heavy atom count
83
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
39
H-bond acceptors
17
H-bond donors
16
Molar refractivity
307.16
TPSA
469.68

LogP / Solubility

WLOGP
-5.02
MLOGP
-4.3
XLogP3
-2.6
Consensus LogP
-3.97
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.88
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)
-13.51

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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