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CAS 595-05-1 CALYCANTHINE molecular structure lightbox
CAS RN: 595-05-1

CALYCANTHINE

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250724 10mg In stock Shanghai Inquiry
Batchno.20250430 1mg In stock Shanghai Inquiry
Batchno.20260616 25mg In stock Shanghai Inquiry
Batchno.20250301 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250302 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS595-05-1
  • Purity/Analytical Methods: >99.0%
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595-05-1 / (1S,2R,10S,11S)-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene

Standard CAS: 595-05-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
595-05-1
Multi CAS
Yes
Molecular Formula
C22H26N4
Molecular Weight
346.500000
Exact Mass
346.215747
InChI
InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKey
XSYCDVWYEVUDKQ-CIAFKFPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.45
H-bond acceptors
4
H-bond donors
2
Molar refractivity
105.56
TPSA
30.54

LogP / Solubility

WLOGP
3.04
MLOGP
2.69
XLogP3
3.9
Consensus LogP
3.21
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
10

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