CAS RN: 150443-85-9
biphenyl-3,3′,5,5′-tetracarbaldehyde
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS150443-85-9
- Purity/Analytical Methods: >99.0%
150443-85-9 / 5-(3,5-diformylphenyl)benzene-1,3-dicarbaldehyde
Basic Information
CAS
150443-85-9
Multi CAS
No
Molecular Formula
C16H10O4
Molecular Weight
266.250000
Exact Mass
266.057909
SMILES
C1=C(C=C(C=C1C=O)C2=CC(=CC(=C2)C=O)C=O)C=O
InChI
InChI=1S/C16H10O4/c17-7-11-1-12(8-18)4-15(3-11)16-5-13(9-19)2-14(6-16)10-20/h1-10H
InChIKey
NAAGEIPGMZPBFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
73.43
TPSA
68.28
LogP / Solubility
WLOGP
2.6
MLOGP
2.3
XLogP3
1.4
Consensus LogP
2.1
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
