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CAS 468103-76-6 2,7-Dihydroxy-1,6-dimethylpyrene molecular structure lightbox
CAS RN: 468103-76-6

2,7-Dihydroxy-1,6-dimethylpyrene

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  • Product code: starshine_CAS468103-76-6
  • Purity/Analytical Methods: >99.0%
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468103-76-6 / 1,6-dimethylpyrene-2,7-diol

Standard CAS: 468103-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
468103-76-6
Multi CAS
No
Molecular Formula
C18H14O2
Molecular Weight
262.300000
Exact Mass
262.099380
InChI
InChI=1S/C18H14O2/c1-9-13-5-3-12-8-16(20)10(2)14-6-4-11(7-15(9)19)17(13)18(12)14/h3-8,19-20H,1-2H3
InChIKey
YVIRWYDEYOKIRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.11
H-bond acceptors
2
H-bond donors
2
Molar refractivity
82.95
TPSA
40.46

LogP / Solubility

WLOGP
4.61
MLOGP
4.07
XLogP3
5
Consensus LogP
4.56
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-1.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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