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CAS 221696-69-1 Cochinchinenin A molecular structure lightbox
CAS RN: 221696-69-1

Cochinchinenin A

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 5mg / 25mg Out of stock 5-7 business days Inquiry
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Batchno.20250714 10mg Out of stock Inquiry
  • Product code: starshine_CAS221696-69-1
  • Purity/Analytical Methods: >99.0%
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221696-69-1 / 1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

Standard CAS: 221696-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221696-69-1
Multi CAS
No
Molecular Formula
C17H18O4
Molecular Weight
286.320000
Exact Mass
286.120509
SMILES
COC1=C(C(=CC=C1)OC)C(=O)CCC2=CC=C(C=C2)O
InChI
InChI=1S/C17H18O4/c1-20-15-4-3-5-16(21-2)17(15)14(19)11-8-12-6-9-13(18)10-7-12/h3-7,9-10,18H,8,11H2,1-2H3
InChIKey
AVCZTSGVXNFDQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.3
TPSA
55.76

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
3.1
Consensus LogP
3.06
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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