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CAS 2226507-04-4 BDP 9066) molecular structure lightbox
CAS RN: 2226507-04-4

BDP 9066)

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  • Product code: starshine_CAS2226507-04-4
  • Purity/Analytical Methods: >99.0%
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2226507-04-4 / (6S)-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane

Standard CAS: 2226507-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2226507-04-4
Multi CAS
No
Molecular Formula
C20H24N6
Molecular Weight
348.400000
Exact Mass
348.206245
SMILES
C1CCN[C@@]2(C1)CCCN(C2)C3=C4C(=CNC4=NC=C3)C5=NC=NC=C5
InChI
InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1
InChIKey
UELSMLDRSQFVHG-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
103.15
TPSA
69.73

LogP / Solubility

WLOGP
3.13
MLOGP
2.77
XLogP3
2.2
Consensus LogP
2.7
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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