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CAS 329773-35-5 4-[N-(4-Carboxybutyl)-N-[2-[2-[4-(2-phenylethyl)benzyloxy]phenyl]ethyl]aMinoMethyl]benzoic acid molecular structure lightbox
CAS RN: 329773-35-5

4-[N-(4-Carboxybutyl)-N-[2-[2-[4-(2-phenylethyl)benzyloxy]phenyl]ethyl]aMinoMethyl]benzoic acid

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11 package records10 with current stock3 grade groups
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Batchno.20250613 2mg / 5mg Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS329773-35-5
  • Purity/Analytical Methods: >99.0%
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329773-35-5 / 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

Standard CAS: 329773-35-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
329773-35-5
Multi CAS
Yes
Molecular Formula
C36H39NO5
Molecular Weight
565.700000
Exact Mass
565.282823
InChI
InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
InChIKey
WPYWMXNXEZFMAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.28
Rotatable bonds
17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
164.94
TPSA
87.07

LogP / Solubility

WLOGP
7.05
MLOGP
6.25
XLogP3
4.9
Consensus LogP
6.07
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-9.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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