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CAS 6711-69-9 tubotaiwine molecular structure lightbox
CAS RN: 6711-69-9

tubotaiwine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251118 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS6711-69-9
  • Purity/Analytical Methods: >99.0%
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6711-69-9 / methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

Standard CAS: 6711-69-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6711-69-9
Multi CAS
Yes
Molecular Formula
C20H24N2O2
Molecular Weight
324.400000
Exact Mass
324.183778
InChI
InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3
InChIKey
RLAKWLFUMAABBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.65
TPSA
41.57

LogP / Solubility

WLOGP
2.91
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
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
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
8.5

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