CAS RN: 36428-96-3
pyrene-2-carboxylic acid
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS36428-96-3
- Purity/Analytical Methods: >99.0%
36428-96-3 / pyrene-2-carboxylic acid
Basic Information
CAS
36428-96-3
Multi CAS
No
Molecular Formula
C17H10O2
Molecular Weight
246.260000
Exact Mass
246.068080
InChI
InChI=1S/C17H10O2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H,(H,18,19)
InChIKey
JOPBIBGSCKPRBR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
77.11
TPSA
37.3
LogP / Solubility
WLOGP
4.28
MLOGP
3.77
XLogP3
4.6
Consensus LogP
4.22
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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)
-1.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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