CAS RN: 866021-03-6
L-745,870 trihydrochloride
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS866021-03-6
- Purity/Analytical Methods: >99.0%
866021-03-6 / 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;hydrochloride
Basic Information
CAS
866021-03-6
Multi CAS
Yes
Molecular Formula
C18H20CL2N4
Molecular Weight
363.300000
Exact Mass
362.106502
InChI
InChI=1S/C18H19ClN4.3ClH/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18;;;/h1-7,12H,8-11,13H2,(H,20,21);3*1H
InChIKey
KJSOYZLYCFYXFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
102.28
TPSA
35.16
LogP / Solubility
WLOGP
3.96
MLOGP
3.5
XLogP3
3.96
Consensus LogP
3.81
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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