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CAS 457657-34-0 PA 452 molecular structure lightbox
CAS RN: 457657-34-0

PA 452

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250521 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS457657-34-0
  • Purity/Analytical Methods: >99.0%
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457657-34-0 / 2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid

Standard CAS: 457657-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
457657-34-0
Multi CAS
No
Molecular Formula
C26H37N3O3
Molecular Weight
439.600000
Exact Mass
439.283492
InChI
InChI=1S/C26H37N3O3/c1-7-8-9-10-13-32-22-15-20-19(25(2,3)11-12-26(20,4)5)14-21(22)29(6)24-27-16-18(17-28-24)23(30)31/h14-17H,7-13H2,1-6H3,(H,30,31)
InChIKey
JJUUTJCZMGZJDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
128.42
TPSA
75.55

LogP / Solubility

WLOGP
6.25
MLOGP
5.53
XLogP3
7.2
Consensus LogP
6.33
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.96

Drug-likeness / Medicinal Chemistry

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

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