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CAS 166021-14-3 3,4-O-dimethylcedrusin molecular structure lightbox
CAS RN: 166021-14-3

3,4-O-dimethylcedrusin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251122 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS166021-14-3
  • Purity/Analytical Methods: >99.0%
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166021-14-3 / 3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol

Standard CAS: 166021-14-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166021-14-3
Multi CAS
No
Molecular Formula
C21H26O6
Molecular Weight
374.400000
Exact Mass
374.172939
SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)OC)CO)OC
InChI
InChI=1S/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,1-3H3/t16-,20+/m0/s1
InChIKey
UVPCDEDIFJYIPT-OXJNMPFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
101.14
TPSA
77.38

LogP / Solubility

WLOGP
2.85
MLOGP
2.53
XLogP3
2.4
Consensus LogP
2.59
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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