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CAS 160369-86-8 C-REACTIVE PROTEIN (174-185) molecular structure lightbox
CAS RN: 160369-86-8

C-REACTIVE PROTEIN (174-185)

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Batchno.20260308 1mg / 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS160369-86-8
  • Purity/Analytical Methods: >99.0%
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160369-86-8 / (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

Standard CAS: 160369-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160369-86-8
Multi CAS
No
Molecular Formula
C62H93N13O16
Molecular Weight
1276.500000
Exact Mass
1275.686324
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C62H93N13O16/c1-9-36(8)51(64)59(87)70-42(28-38-19-21-39(77)22-20-38)54(82)67-40(25-33(2)3)53(81)66-30-49(79)65-31-50(80)74-23-13-17-46(74)57(85)68-41(27-37-15-11-10-12-16-37)55(83)72-45(32-76)61(89)75-24-14-18-47(75)58(86)69-43(29-48(63)78)56(84)73-52(35(6)7)60(88)71-44(62(90)91)26-34(4)5/h10-12,15-16,19-22,33-36,40-47,51-52,76-77H,9,13-14,17-18,23-32,64H2,1-8H3,(H2,63,78)(H,65,79)(H,66,81)(H,67,82)(H,68,85)(H,69,86)(H,70,87)(H,71,88)(H,72,83)(H,73,84)(H,90,91)
InChIKey
KODGVWMUDZVVII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
91
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
35
H-bond acceptors
16
H-bond donors
14
Molar refractivity
330.67
TPSA
449.39

LogP / Solubility

WLOGP
-2.14
MLOGP
-1.75
XLogP3
-0.8
Consensus LogP
-1.56
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.38
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)
-12.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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