Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2347562-52-9 / 4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
Basic Information
CAS
2347562-52-9
Multi CAS
No
Molecular Formula
C18H21N3O2
Molecular Weight
311.400000
Exact Mass
311.163377
SMILES
CC1=CC=CC=C1C2=CC(=NC=C2C(=O)O)N3CCN(CC3)C
InChI
InChI=1S/C18H21N3O2/c1-13-5-3-4-6-14(13)15-11-17(19-12-16(15)18(22)23)21-9-7-20(2)8-10-21/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKey
LBDIPESQGJKGIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.08
TPSA
56.67
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
0.4
Consensus LogP
1.71
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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