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CAS 13177-50-9 Sodium dodecanol sulfate molecular structure lightbox
CAS RN: 13177-50-9

Sodium dodecanol sulfate

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  • Product code: LINS905302
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13177-50-9 / sodium docosyl sulfate

Standard CAS: 13177-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13177-50-9
Multi CAS
No
Molecular Formula
C22H45NaO4S
Molecular Weight
428.600000
Exact Mass
428.293625
SMILES
CCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C22H46O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25;/h2-22H2,1H3,(H,23,24,25);/q;+1/p-1
InChIKey
CVPADSYHPKIYAH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
1
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
113.66
TPSA
66.43

LogP / Solubility

WLOGP
4.29
MLOGP
3.8
XLogP3
4.29
Consensus LogP
4.13
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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