CAS RN: 27984-16-3
1,6-dimethylpyrene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS27984-16-3
- Purity/Analytical Methods: >99.0%
27984-16-3 / 1,6-dimethylpyrene
Basic Information
CAS
27984-16-3
Multi CAS
No
Molecular Formula
C18H14
Molecular Weight
230.300000
Exact Mass
230.109550
InChI
InChI=1S/C18H14/c1-11-3-5-13-8-10-16-12(2)4-6-14-7-9-15(11)17(13)18(14)16/h3-10H,1-2H3
InChIKey
ZRMDNMCLOTYRPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
Fraction Csp3
0.11
Molar refractivity
79.62
TPSA
0.0000
LogP / Solubility
WLOGP
5.2
MLOGP
4.58
XLogP3
5.8
Consensus LogP
5.19
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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)
-0.43
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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