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CAS 394237-61-7 4-(4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl)benzene-1,3-diol molecular structure lightbox
CAS RN: 394237-61-7

4-(4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl)benzene-1,3-diol

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  • Product code: starshine_CAS394237-61-7
  • Purity/Analytical Methods: >99.0%
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394237-61-7 / 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

Standard CAS: 394237-61-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
394237-61-7
Multi CAS
Yes
Molecular Formula
C17H16N2O3
Molecular Weight
296.320000
Exact Mass
296.116092
InChI
InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
InChIKey
GSBFARPNIZUMHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
84.08
TPSA
78.37

LogP / Solubility

WLOGP
3.47
MLOGP
3.07
XLogP3
3.2
Consensus LogP
3.25
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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