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CAS 30435-26-8 Pelirine molecular structure lightbox
CAS RN: 30435-26-8

Pelirine

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Batchno.20260502 5mg Out of stock Inquiry
  • Product code: starshine_CAS30435-26-8
  • Purity/Analytical Methods: >99.0%
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30435-26-8 / 15-ethylidene-18-(hydroxymethyl)-6-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-one

Standard CAS: 30435-26-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30435-26-8
Multi CAS
Yes
Molecular Formula
C21H26N2O3
Molecular Weight
354.400000
Exact Mass
354.194343
InChI
InChI=1S/C21H26N2O3/c1-4-12-10-23(2)19-8-16-15-7-13(26-3)5-6-18(15)22-21(16)20(25)9-14(12)17(19)11-24/h4-7,14,17,19,22,24H,8-11H2,1-3H3
InChIKey
MFJKLERWGHCFMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.48
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
101.74
TPSA
65.56

LogP / Solubility

WLOGP
2.79
MLOGP
2.47
XLogP3
2.1
Consensus LogP
2.45
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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
Yes
Log Kp (skin permeation)
-2.9

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
No
Synthetic Accessibility
6.5

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