CAS RN: 7350-88-1
3-Perylenecarboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS7350-88-1
- Purity/Analytical Methods: >99.0%
7350-88-1 / perylene-3-carboxylic acid
Basic Information
CAS
7350-88-1
Multi CAS
No
Molecular Formula
C21H12O2
Molecular Weight
296.300000
Exact Mass
296.083730
InChI
InChI=1S/C21H12O2/c22-21(23)18-11-10-17-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-16(18)20(15)17/h1-11H,(H,22,23)
InChIKey
IIZGWPQZWKLJOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
20
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
94.61
TPSA
37.3
LogP / Solubility
WLOGP
5.44
MLOGP
4.79
XLogP3
5.3
Consensus LogP
5.18
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
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)
-0.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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