CAS RN: 1824496-31-2
4-Fluoronaphthalene-1,6-Diol(WXC02989)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1824496-31-2
- Purity/Analytical Methods: >99.0%
1824496-31-2 / 4-fluoronaphthalene-1,6-diol
Basic Information
CAS
1824496-31-2
Multi CAS
No
Molecular Formula
C10H7FO2
Molecular Weight
178.160000
Exact Mass
178.043008
SMILES
C1=CC2=C(C=CC(=C2C=C1O)F)O
InChI
InChI=1S/C10H7FO2/c11-9-3-4-10(13)7-2-1-6(12)5-8(7)9/h1-5,12-13H
InChIKey
GRCHZWZWTRCBFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.24
TPSA
40.46
LogP / Solubility
WLOGP
2.39
MLOGP
2.1
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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