CAS RN: 3442-78-2
2-Methylpyrene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS3442-78-2
- Purity/Analytical Methods: >99.0%
3442-78-2 / 2-methylpyrene
Basic Information
CAS
3442-78-2
Multi CAS
No
Molecular Formula
C17H12
Molecular Weight
216.280000
Exact Mass
216.093900
InChI
InChI=1S/C17H12/c1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13/h2-10H,1H3
InChIKey
VIRFPLJXRDHVEI-UHFFFAOYSA-N
Physical Properties
Melting Point
143 °C
Boiling Point
409.8 °C
Density
1.213 g/cu cm
Appearance
Flakes from ethanol
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
16
Fraction Csp3
0.06
Molar refractivity
74.88
TPSA
0.0000
LogP / Solubility
WLOGP
4.89
MLOGP
4.31
XLogP3
5.2
Consensus LogP
4.8
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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)
-0.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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