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CAS 168635-85-6 CARCINOEMBRYONIC ANTIGEN (CEA) molecular structure lightbox
CAS RN: 168635-85-6

CARCINOEMBRYONIC ANTIGEN (CEA)

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  • Product code: starshine_CAS168635-85-6
  • Purity/Analytical Methods: >99.0%
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168635-85-6 / (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

Standard CAS: 168635-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168635-85-6
Multi CAS
No
Molecular Formula
C43H69N11O14
Molecular Weight
964.100000
Exact Mass
963.502546
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C43H69N11O14/c1-20(2)12-27(50-37(61)26(44)15-24-8-10-25(56)11-9-24)40(64)54-32(19-55)38(62)47-18-35(59)48-23(7)36(60)49-29(16-33(45)57)41(65)51-28(13-21(3)4)39(63)52-30(17-34(46)58)42(66)53-31(43(67)68)14-22(5)6/h8-11,20-23,26-32,55-56H,12-19,44H2,1-7H3,(H2,45,57)(H2,46,58)(H,47,62)(H,48,59)(H,49,60)(H,50,61)(H,51,65)(H,52,63)(H,53,66)(H,54,64)(H,67,68)/t23-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
JHESAKNQFPFWLN-UOGODTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
30
H-bond acceptors
14
H-bond donors
14
Molar refractivity
242.69
TPSA
422.76

LogP / Solubility

WLOGP
-4.24
MLOGP
-3.64
XLogP3
-4.3
Consensus LogP
-4.06
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
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)
-11.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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