CAS RN: 26027-38-3

Polyethylene Glycol Mono-4-nonylphenyl Ether (n=approx. 18)

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4 package records2 with current stock4 grade groups
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  • Product code: ICTP0709
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26027-38-3 / 2-(4-nonylphenoxy)ethanol

Standard CAS: 26027-38-3 Multi CAS: No

Basic Information

CAS
26027-38-3
Multi CAS
No
Molecular Formula
C17H28O2
Molecular Weight
264.400000
Exact Mass
264.208930
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCO
InChI
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3
InChIKey
KUXGUCNZFCVULO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
11
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.72
TPSA
29.46

LogP / Solubility

WLOGP
4.35
MLOGP
3.84
XLogP3
5.5
Consensus LogP
4.56
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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