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CAS 1595210-11-9 2-(bis(pyridin-2-ylmethyl)amino)-2-(hydroxymethyl)propane-1,3-diol molecular structure lightbox
CAS RN: 1595210-11-9

2-(bis(pyridin-2-ylmethyl)amino)-2-(hydroxymethyl)propane-1,3-diol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260530 100mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINB887542
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1595210-11-9 / 2-[bis(pyridin-2-ylmethyl)amino]-2-(hydroxymethyl)propane-1,3-diol

Standard CAS: 1595210-11-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1595210-11-9
Multi CAS
No
Molecular Formula
C16H21N3O3
Molecular Weight
303.360000
Exact Mass
303.158292
SMILES
C1=CC=NC(=C1)CN(CC2=CC=CC=N2)C(CO)(CO)CO
InChI
InChI=1S/C16H21N3O3/c20-11-16(12-21,13-22)19(9-14-5-1-3-7-17-14)10-15-6-2-4-8-18-15/h1-8,20-22H,9-13H2
InChIKey
BTQARZMNZSSDGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.71
TPSA
89.71

LogP / Solubility

WLOGP
0.19
MLOGP
0.18
XLogP3
-1
Consensus LogP
-0.21
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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