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CAS 94345-47-8 4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide molecular structure lightbox
CAS RN: 94345-47-8

4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide

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  • Product code: starshine_CAS94345-47-8
  • Purity/Analytical Methods: >99.0%
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94345-47-8 / 4-[7-(4-carbamimidoylphenoxy)heptoxy]benzenecarboximidamide

Standard CAS: 94345-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94345-47-8
Multi CAS
No
Molecular Formula
C21H28N4O2
Molecular Weight
368.500000
Exact Mass
368.221226
InChI
InChI=1S/C21H28N4O2/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25)
InChIKey
IUJKKCRARYRWFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
108.99
TPSA
118.2

LogP / Solubility

WLOGP
3.66
MLOGP
3.24
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37

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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