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CAS 2497-59-8 NONIDET P40 SUBSTITUTE molecular structure lightbox
CAS RN: 2497-59-8

NONIDET P40 SUBSTITUTE

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  • Product code: starshine_CAS2497-59-8
  • Purity/Analytical Methods: >99.0%
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2497-59-8 / 2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Standard CAS: 2497-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2497-59-8
Multi CAS
No
Molecular Formula
C28H50O8
Molecular Weight
514.700000
Exact Mass
514.350569
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCO
InChI
InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3
InChIKey
HNLXNOZHXNSSPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.79
Rotatable bonds
23
H-bond acceptors
8
H-bond donors
1
Molar refractivity
141.03
TPSA
84.84

LogP / Solubility

WLOGP
3.87
MLOGP
3.44
XLogP3
3.7
Consensus LogP
3.67
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
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
Yes
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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