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CAS 153012-65-8 PF 2825 molecular structure lightbox
CAS RN: 153012-65-8

PF 2825

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260524 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS153012-65-8
  • Purity/Analytical Methods: >99.0%
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153012-65-8 / 3-(2-ethylhexylamino)-4-phenoxy-5-sulfamoylbenzoic acid

Standard CAS: 153012-65-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153012-65-8
Multi CAS
No
Molecular Formula
C21H28N2O5S
Molecular Weight
420.500000
Exact Mass
420.171893
SMILES
CCCCC(CC)CNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
InChI
InChI=1S/C21H28N2O5S/c1-3-5-9-15(4-2)14-23-18-12-16(21(24)25)13-19(29(22,26)27)20(18)28-17-10-7-6-8-11-17/h6-8,10-13,15,23H,3-5,9,14H2,1-2H3,(H,24,25)(H2,22,26,27)
InChIKey
MDNHIMFOFVKGQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
3
Molar refractivity
113.09
TPSA
118.72

LogP / Solubility

WLOGP
4.45
MLOGP
3.94
XLogP3
4.7
Consensus LogP
4.36
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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