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CAS 125292-97-9 wallichinine D molecular structure lightbox
CAS RN: 125292-97-9

wallichinine D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS125292-97-9
  • Purity/Analytical Methods: >99.0%
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125292-97-9 / 4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one

Standard CAS: 125292-97-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125292-97-9
Multi CAS
No
Molecular Formula
C22H26O5
Molecular Weight
370.400000
Exact Mass
370.178024
SMILES
C/C(=C\C1=CC(=C(C=C1)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC
InChI
InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+
InChIKey
VKYZYTYFGUQBLS-RVDMUPIBSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
105.93
TPSA
53.99

LogP / Solubility

WLOGP
4.11
MLOGP
3.64
XLogP3
4
Consensus LogP
3.92
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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