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CAS 1407229-73-5 Imatinib impurity M molecular structure lightbox
CAS RN: 1407229-73-5

Imatinib impurity M

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250620 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1407229-73-5
  • Purity/Analytical Methods: >99.0%
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1407229-73-5 / 4-[[4-[(4-carboxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]methyl]benzoic acid

Standard CAS: 1407229-73-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1407229-73-5
Multi CAS
No
Molecular Formula
C21H25N2O4+
Molecular Weight
369.400000
Exact Mass
369.181432
SMILES
C[N+]1(CCN(CC1)CC2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H24N2O4/c1-23(15-17-4-8-19(9-5-17)21(26)27)12-10-22(11-13-23)14-16-2-6-18(7-3-16)20(24)25/h2-9H,10-15H2,1H3,(H-,24,25,26,27)/p+1
InChIKey
SFVYGHRBMPPZSI-UHFFFAOYSA-O

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
101.7
TPSA
77.84

LogP / Solubility

WLOGP
2.55
MLOGP
2.26
XLogP3
-0.1
Consensus LogP
1.57
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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