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CAS 64701-47-9 1-PYRENEDECANOIC ACID molecular structure lightbox
CAS RN: 64701-47-9

1-PYRENEDECANOIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260618 1mg / 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS64701-47-9
  • Purity/Analytical Methods: >99.0%
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64701-47-9 / 10-pyren-1-yldecanoic acid

Standard CAS: 64701-47-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64701-47-9
Multi CAS
Yes
Molecular Formula
C26H28O2
Molecular Weight
372.500000
Exact Mass
372.208930
InChI
InChI=1S/C26H28O2/c27-24(28)12-7-5-3-1-2-4-6-9-19-13-14-22-16-15-20-10-8-11-21-17-18-23(19)26(22)25(20)21/h8,10-11,13-18H,1-7,9,12H2,(H,27,28)
InChIKey
PIMKEUIWMFJVNB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
118.42
TPSA
37.3

LogP / Solubility

WLOGP
7.33
MLOGP
6.47
XLogP3
8.4
Consensus LogP
7.4
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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