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CAS 874201-05-5 Daphnilongeranin A molecular structure lightbox
CAS RN: 874201-05-5

Daphnilongeranin A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS874201-05-5
  • Purity/Analytical Methods: >99.0%
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874201-05-5 / methyl (1S,2S,3R,5R,6S,10S)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-diene-18-carboxylate

Standard CAS: 874201-05-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874201-05-5
Multi CAS
Yes
Molecular Formula
C23H29NO4
Molecular Weight
383.500000
Exact Mass
383.209658
InChI
InChI=1S/C23H29NO4/c1-12-10-24-11-13-4-5-17-19-14(6-7-28-17)16(21(26)27-3)9-23(19)20(25)15(12)8-18(24)22(13,23)2/h12-13,15,18H,4-11H2,1-3H3/t12-,13-,15-,18-,22-,23+/m1/s1
InChIKey
TVYCEKHYHLUROK-DCLOCNOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.74
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
102.16
TPSA
55.84

LogP / Solubility

WLOGP
2.86
MLOGP
2.54
XLogP3
1.7
Consensus LogP
2.37
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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