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CAS 58265-74-0 Emulsifier OS molecular structure lightbox
CAS RN: 58265-74-0

Emulsifier OS

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  • Product code: starshine_CAS58265-74-0
  • Purity/Analytical Methods: >99.0%
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58265-74-0 / [3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate

Standard CAS: 58265-74-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
58265-74-0
Multi CAS
Yes
Molecular Formula
C21H24O7
Molecular Weight
388.400000
Exact Mass
388.152203
InChI
InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3
InChIKey
WTZUCTQSBSDSRG-UHFFFAOYSA-N

Physical Properties

Melting Point
92 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
5
Molar refractivity
102.55
TPSA
127.45

LogP / Solubility

WLOGP
2.82
MLOGP
2.51
XLogP3
3.9
Consensus LogP
3.08
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

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

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