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CAS 47326-53-4 spegatrine molecular structure lightbox
CAS RN: 47326-53-4

spegatrine

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Batchno.20250208 5mg Out of stock Inquiry
  • Product code: starshine_CAS47326-53-4
  • Purity/Analytical Methods: >99.0%
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47326-53-4 / (1S,13R,14S)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol

Standard CAS: 47326-53-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
47326-53-4
Multi CAS
Yes
Molecular Formula
C20H25N2O2
Molecular Weight
325.400000
Exact Mass
325.191603
InChI
InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18?,19+,22?/m1/s1
InChIKey
DOTYYDUNWITJSJ-SYMHJQAPSA-O

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
93.69
TPSA
56.25

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
1.7
Consensus LogP
2.37
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
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
No
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
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10

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