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CAS 182959-28-0 YM-53601 free base molecular structure lightbox
CAS RN: 182959-28-0

YM-53601 free base

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250707 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS182959-28-0
  • Purity/Analytical Methods: >99.0%
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182959-28-0 / 2-[(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-fluoroethoxy]-9H-carbazole

Standard CAS: 182959-28-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182959-28-0
Multi CAS
No
Molecular Formula
C21H21FN2O
Molecular Weight
336.400000
Exact Mass
336.163791
SMILES
C1CN2CCC1/C(=C(/COC3=CC4=C(C=C3)C5=CC=CC=C5N4)\F)/C2
InChI
InChI=1S/C21H21FN2O/c22-19(18-12-24-9-7-14(18)8-10-24)13-25-15-5-6-17-16-3-1-2-4-20(16)23-21(17)11-15/h1-6,11,14,23H,7-10,12-13H2/b19-18-
InChIKey
XNDCPFTULXRWQH-HNENSFHCSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
13
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
98.6
TPSA
28.26

LogP / Solubility

WLOGP
4.65
MLOGP
4.11
XLogP3
3.5
Consensus LogP
4.09
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
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
No
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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