[email protected]
CAS 107257-28-3 PK 14105 molecular structure lightbox
CAS RN: 107257-28-3

PK 14105

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS107257-28-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

107257-28-3 / N-butan-2-yl-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide

PK14105 | PK 14105 | PK-14105

Standard CAS: 107257-28-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107257-28-3
Multi CAS
Yes
Molecular Formula
C21H20FN3O3
Molecular Weight
381.400000
Exact Mass
381.148870
SMILES
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)[N+](=O)[O-])F
InChI
InChI=1S/C21H20FN3O3/c1-4-13(2)24(3)21(26)19-11-14-7-5-6-8-16(14)20(23-19)17-12-15(25(27)28)9-10-18(17)22/h5-13H,4H2,1-3H3
InChIKey
GXXKDYZSBGOJQN-UHFFFAOYSA-N
Synonyms
PK14105 PK 14105 PK-14105 TOL0WGC9VU 3-Isoquinolinecarboxamide, 1-(2-fluoro-5-nitrophenyl)-N-methyl-N-(1-methylpropyl)-

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
105.64
TPSA
76.34

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
4.8
Consensus LogP
4.63
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

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)
-1.62

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
3

Customers Also Viewed

Get In Touch

Contact Us