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CAS 500715-03-7 PA-6 molecular structure lightbox
CAS RN: 500715-03-7

PA-6

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260106 1mg / 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS500715-03-7
  • Purity/Analytical Methods: >99.0%
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500715-03-7 / N'-[4-[5-[4-[[amino(phenyl)methylidene]amino]phenoxy]pentoxy]phenyl]benzenecarboximidamide

Standard CAS: 500715-03-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
500715-03-7
Multi CAS
No
Molecular Formula
C31H32N4O2
Molecular Weight
492.600000
Exact Mass
492.252526
InChI
InChI=1S/C31H32N4O2/c32-30(24-10-4-1-5-11-24)34-26-14-18-28(19-15-26)36-22-8-3-9-23-37-29-20-16-27(17-21-29)35-31(33)25-12-6-2-7-13-25/h1-2,4-7,10-21H,3,8-9,22-23H2,(H2,32,34)(H2,33,35)
InChIKey
PETGITKEGWIZEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
151.38
TPSA
95.22

LogP / Solubility

WLOGP
6.39
MLOGP
5.66
XLogP3
6.1
Consensus LogP
6.05
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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