CAS RN: 29658-26-2

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  • Product code: starshine_CAS29658-26-2
  • Purity/Analytical Methods: >99.0%
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29658-26-2 / benzene-1,4-diol;bis(4-fluorophenyl)methanone

Standard CAS: 29658-26-2 Multi CAS: Yes

Basic Information

CAS
29658-26-2
Multi CAS
Yes
Molecular Formula
C19F2H14O3
Molecular Weight
328.300000
Exact Mass
328.091101
InChI
InChI=1S/C13H8F2O.C6H6O2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;7-5-1-2-6(8)4-3-5/h1-8H;1-4,7-8H
InChIKey
JUPQTSLXMOCDHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
86
TPSA
57.53

LogP / Solubility

WLOGP
4.29
MLOGP
3.79
XLogP3
4.29
Consensus LogP
4.12
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

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
2.5

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