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CAS 86537-66-8 N-Methylcalycinine molecular structure lightbox
CAS RN: 86537-66-8

N-Methylcalycinine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250611 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS86537-66-8
  • Purity/Analytical Methods: >99.0%
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86537-66-8 / 16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol

Standard CAS: 86537-66-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86537-66-8
Multi CAS
Yes
Molecular Formula
C19H19NO4
Molecular Weight
325.400000
Exact Mass
325.131408
InChI
InChI=1S/C19H19NO4/c1-20-4-3-10-7-15-19(24-9-23-15)18-16(10)13(20)6-11-5-12(22-2)8-14(21)17(11)18/h5,7-8,13,21H,3-4,6,9H2,1-2H3/t13-/m1/s1
InChIKey
SFOMHAXOBRLRFH-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89
TPSA
51.16

LogP / Solubility

WLOGP
2.88
MLOGP
2.55
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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