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CAS 345641-00-1 Dauricumine molecular structure lightbox
CAS RN: 345641-00-1

Dauricumine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250102 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS345641-00-1
  • Purity/Analytical Methods: >99.0%
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345641-00-1 / (1S,4'R,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

Standard CAS: 345641-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
345641-00-1
Multi CAS
No
Molecular Formula
C19H24CLNO6
Molecular Weight
397.800000
Exact Mass
397.129215
InChI
InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15-,17+,18+,19+/m0/s1
InChIKey
FSXRARBVZZKCGJ-WPLONRSQSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.68
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
95.88
TPSA
85.3

LogP / Solubility

WLOGP
1
MLOGP
0.9
XLogP3
-0.4
Consensus LogP
0.5
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.44

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
6.5

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