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CAS 5545-89-1 chimonanthine molecular structure lightbox
CAS RN: 5545-89-1

chimonanthine

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  • Product code: starshine_CAS5545-89-1
  • Purity/Analytical Methods: >99.0%
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5545-89-1 / (3aR,8bR)-8b-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

Standard CAS: 5545-89-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5545-89-1
Multi CAS
Yes
Molecular Formula
C22H26N4
Molecular Weight
346.500000
Exact Mass
346.215747
InChI
InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1
InChIKey
HOYXPMHLHJOGHD-FNAHDJPLSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
1
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)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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
6

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