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CAS 103476-21-7 (DL-3-HYDROXY-3-METHYLGLUTARYL) COENZYM& molecular structure lightbox
CAS RN: 103476-21-7

(DL-3-HYDROXY-3-METHYLGLUTARYL) COENZYM&

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 1mg Out of stock Inquiry
Batchno.20250924 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS103476-21-7
  • Purity/Analytical Methods: >99.0%
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103476-21-7 / (DL-3-HYDROXY-3-METHYLGLUTARYL) COENZYM&

CoenzymeA,S-(hydrogen3-hydroxy-3-methylpentanedioate),disodiumsalt | Coenzyme A, S-(hydrogen 3-hydroxy-3-methyl pentanedioate), disodium salt

Standard CAS: 103476-21-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103476-21-7
Multi CAS
Yes
Molecular Formula
C27H44N7NaO20P3S
Molecular Weight
934.700000
Exact Mass
934.147238
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O.[Na]
InChI
InChI=1S/C27H44N7O20P3S.2Na/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34;;/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45);;/q;2*+1/p-2/t14-,19-,20-,21+,25-,27?;;/m1../s1
InChIKey
XCMQYNRDGHLEPX-FZFZRPSRSA-L
Synonyms
CoenzymeA,S-(hydrogen3-hydroxy-3-methylpentanedioate),disodiumsalt Coenzyme A, S-(hydrogen 3-hydroxy-3-methyl pentanedioate), disodium salt

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
23
H-bond acceptors
21
H-bond donors
11
Molar refractivity
200.35
TPSA
421.16

LogP / Solubility

WLOGP
-2.1
MLOGP
-1.76
XLogP3
-2.1
Consensus LogP
-1.99
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.75
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)
-9.91

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
8

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