CAS RN: 37106-97-1
BZ-TYR-4-ABZ-OH
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS37106-97-1
- Purity/Analytical Methods: >99.0%
37106-97-1 / 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
Basic Information
CAS
37106-97-1
Multi CAS
Yes
Molecular Formula
C23H20N2O5
Molecular Weight
404.400000
Exact Mass
404.137222
InChI
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1
InChIKey
SPPTWHFVYKCNNK-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
111.54
TPSA
115.73
LogP / Solubility
WLOGP
3.07
MLOGP
2.73
XLogP3
3.3
Consensus LogP
3.03
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 37107-74-7 Furo[2,3-d]pyrimidin-2(1H)-one, 5,6-dihydro- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/37107-74-7.gif)
