CAS RN: 252338-01-5
1,6-Pyrenedicarboxaldehyde
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS252338-01-5
- Purity/Analytical Methods: >99.0%
252338-01-5 / pyrene-1,6-dicarbaldehyde
Basic Information
CAS
252338-01-5
Multi CAS
No
Molecular Formula
C18H10O2
Molecular Weight
258.300000
Exact Mass
258.068080
SMILES
C1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C=C3)C=O)C=O
InChI
InChI=1S/C18H10O2/c19-9-13-3-1-11-5-7-16-14(10-20)4-2-12-6-8-15(13)17(11)18(12)16/h1-10H
InChIKey
BOBUWRDJNRRYSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
80.92
TPSA
34.14
LogP / Solubility
WLOGP
4.21
MLOGP
3.71
XLogP3
4
Consensus LogP
3.97
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31
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
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