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CAS 1404091-23-1 NucPE1 molecular structure lightbox
CAS RN: 1404091-23-1

NucPE1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250410 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1404091-23-1
  • Purity/Analytical Methods: >99.0%
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1404091-23-1 / 3'-(ethylamino)-2'-methyl-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one

Standard CAS: 1404091-23-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404091-23-1
Multi CAS
No
Molecular Formula
C29H30BNO5
Molecular Weight
483.400000
Exact Mass
483.221703
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4(C5=CC=CC=C5C(=O)O4)C6=C(O3)C=C(C(=C6)C)NCC
InChI
InChI=1S/C29H30BNO5/c1-7-31-23-16-25-22(14-17(23)2)29(20-11-9-8-10-19(20)26(32)34-29)21-13-12-18(15-24(21)33-25)30-35-27(3,4)28(5,6)36-30/h8-16,31H,7H2,1-6H3
InChIKey
GHPDUBPWQBBRPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
139.31
TPSA
66.02

LogP / Solubility

WLOGP
5.29
MLOGP
4.69
XLogP3
5.29
Consensus LogP
5.09
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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