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CAS 2108100-73-6 WOBE437 molecular structure lightbox
CAS RN: 2108100-73-6

WOBE437

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250215 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2108100-73-6
  • Purity/Analytical Methods: >99.0%
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2108100-73-6 / (2E,4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]dodeca-2,4-dienamide

Standard CAS: 2108100-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2108100-73-6
Multi CAS
No
Molecular Formula
C22H33NO3
Molecular Weight
359.500000
Exact Mass
359.246044
SMILES
CCCCCCC/C=C/C=C/C(=O)NCCC1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C22H33NO3/c1-4-5-6-7-8-9-10-11-12-13-22(24)23-17-16-19-14-15-20(25-2)21(18-19)26-3/h10-15,18H,4-9,16-17H2,1-3H3,(H,23,24)/b11-10+,13-12+
InChIKey
LAHLFCSEHHJQRN-AQASXUMVSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
1
Molar refractivity
107.92
TPSA
47.56

LogP / Solubility

WLOGP
4.84
MLOGP
4.27
XLogP3
5.3
Consensus LogP
4.8
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

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

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