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CAS 116384-26-0 3′,4′,7-Trimethoxyflavan molecular structure lightbox
CAS RN: 116384-26-0

3′,4′,7-Trimethoxyflavan

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2 package records0 with current stock2 grade groups
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Batchno.20250805 5mg Out of stock 30 business days Inquiry
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Batchno.20250823 1mg Out of stock Inquiry
  • Product code: starshine_CAS116384-26-0
  • Purity/Analytical Methods: >99.0%
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116384-26-0 / (2S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene

2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene | 2H-1-Benzopyran,2-(3,4-dimethoxyphenyl)-3,4-dihydro-7-methoxy-,(S)- | REA38426

Standard CAS: 116384-26-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116384-26-0
Multi CAS
Yes
Molecular Formula
C18H20O4
Molecular Weight
300.300000
Exact Mass
300.136159
SMILES
COC1=CC2=C(CC[C@H](O2)C3=CC(=C(C=C3)OC)OC)C=C1
InChI
InChI=1S/C18H20O4/c1-19-14-7-4-12-5-8-15(22-17(12)11-14)13-6-9-16(20-2)18(10-13)21-3/h4,6-7,9-11,15H,5,8H2,1-3H3/t15-/m0/s1
InChIKey
MZTMCSKWSQDRAX-HNNXBMFYSA-N
Synonyms
2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene 2H-1-Benzopyran,2-(3,4-dimethoxyphenyl)-3,4-dihydro-7-methoxy-,(S)- REA38426 AKOS032948207 DB-331036

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
84.23
TPSA
36.92

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
3.7
Consensus LogP
3.61
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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