CAS RN: 98966-14-4
2,2′-dihydroxy-5,5′-diacetyldiaminebiphenyl
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS98966-14-4
- Purity/Analytical Methods: >99.0%
98966-14-4 / N-[3-(5-acetamido-2-hydroxyphenyl)-4-hydroxyphenyl]acetamide
Basic Information
CAS
98966-14-4
Multi CAS
Yes
Molecular Formula
C16H16N2O4
Molecular Weight
300.310000
Exact Mass
300.111007
InChI
InChI=1S/C16H16N2O4/c1-9(19)17-11-3-5-15(21)13(7-11)14-8-12(18-10(2)20)4-6-16(14)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20)
InChIKey
PHJCCQZHFLRCAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
83.82
TPSA
98.66
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
1.2
Consensus LogP
2.08
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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