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CAS 18423-13-7 4-Hydroxy-3-methoxy-5-(3-methyl-2-buten-1-yl)benzaldehyde molecular structure lightbox
CAS RN: 18423-13-7

4-Hydroxy-3-methoxy-5-(3-methyl-2-buten-1-yl)benzaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250427 1g Out of stock 15 business days Inquiry
  • Product code: LINH930006
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18423-13-7 / 4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzaldehyde

Standard CAS: 18423-13-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18423-13-7
Multi CAS
No
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
SMILES
CC(=CCC1=C(C(=CC(=C1)C=O)OC)O)C
InChI
InChI=1S/C13H16O3/c1-9(2)4-5-11-6-10(8-14)7-12(16-3)13(11)15/h4,6-8,15H,5H2,1-3H3
InChIKey
CKJCGNYKNJFKLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.18
TPSA
46.53

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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