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CAS 646518-35-6 Racemic-(4R,4aR,8aS)-ethyl decahydroisoquinoline-4-carboxylate acetate molecular structure lightbox
CAS RN: 646518-35-6

Racemic-(4R,4aR,8aS)-ethyl decahydroisoquinoline-4-carboxylate acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS646518-35-6
  • Purity/Analytical Methods: >99.0%
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646518-35-6 / acetic acid;ethyl (4R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylate

Standard CAS: 646518-35-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
646518-35-6
Multi CAS
Yes
Molecular Formula
C14H25NO4
Molecular Weight
271.350000
Exact Mass
271.178358
InChI
InChI=1S/C12H21NO2.C2H4O2/c1-2-15-12(14)11-8-13-7-9-5-3-4-6-10(9)11;1-2(3)4/h9-11,13H,2-8H2,1H3;1H3,(H,3,4)/t9-,10-,11+;/m1./s1
InChIKey
JTGYDIIAPFOIAF-NQHCQCOHSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.75
TPSA
75.63

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.67
Consensus LogP
1.6
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

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

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