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CAS 72058-36-7 (5α,12R,19α)-2,3-Didehydro-6α,7α-epoxyaspidospermidine-3-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 72058-36-7

(5α,12R,19α)-2,3-Didehydro-6α,7α-epoxyaspidospermidine-3-carboxylic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS72058-36-7
  • Purity/Analytical Methods: >99.0%
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72058-36-7 / methyl 12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

Standard CAS: 72058-36-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72058-36-7
Multi CAS
Yes
Molecular Formula
C21H24N2O3
Molecular Weight
352.400000
Exact Mass
352.178693
InChI
InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1
InChIKey
AUVZFRDLRJQTQF-KXEYLTKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
96.76
TPSA
54.1

LogP / Solubility

WLOGP
2.43
MLOGP
2.16
XLogP3
2.5
Consensus LogP
2.36
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
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)
-3.14

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
7.5

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