CAS RN: 1392816-46-4
SI-113
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- Product code: starshine_CAS1392816-46-4
- Purity/Analytical Methods: >99.0%
1392816-46-4 / 2-[[1-[(E)-2-phenylethenyl]-4-(2-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
Basic Information
CAS
1392816-46-4
Multi CAS
No
Molecular Formula
C23H24N6O
Molecular Weight
400.500000
Exact Mass
400.201159
SMILES
C1=CC=C(C=C1)CCNC2=C3C=NN(C3=NC(=N2)NCCO)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C23H24N6O/c30-16-14-25-23-27-21(24-13-11-18-7-3-1-4-8-18)20-17-26-29(22(20)28-23)15-12-19-9-5-2-6-10-19/h1-10,12,15,17,30H,11,13-14,16H2,(H2,24,25,27,28)/b15-12-
InChIKey
LAOYAWHHLUVMFT-QINSGFPZSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.17
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
3
Molar refractivity
121.2
TPSA
87.89
LogP / Solubility
WLOGP
3.51
MLOGP
3.12
XLogP3
4.2
Consensus LogP
3.61
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.67
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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- Purity/Analytical method: >99.0%
![CAS 1393089-51-4 (11bR)- 2,6-bis[2,6-bis(1-methylethyl)-4-tricyclo[3.3.1.13,7]dec-1-ylphenyl]-4-hydroxy-4-oxide-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1393089-51-4.gif)