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CAS 3818-50-6 BEPHENIUM HYDROXYNAPHTHOATE molecular structure lightbox
CAS RN: 3818-50-6

BEPHENIUM HYDROXYNAPHTHOATE

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4 package records3 with current stock2 grade groups
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Batchno.20250823 1g In stock Inquiry
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  • Product code: starshine_CAS3818-50-6
  • Purity/Analytical Methods: >99.0%
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3818-50-6 / benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate

Standard CAS: 3818-50-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3818-50-6
Multi CAS
Yes
Molecular Formula
C28H29NO4
Molecular Weight
443.500000
Exact Mass
443.209658
InChI
InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1
InChIKey
PMPQCPQAHTXCDK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
129.41
TPSA
69.59

LogP / Solubility

WLOGP
4.95
MLOGP
4.39
XLogP3
4.95
Consensus LogP
4.76
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91

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
3

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