CAS RN: 1402821-41-3
GV-58
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock3 grade groups
- Product code: starshine_CAS1402821-41-3
- Purity/Analytical Methods: >99.0%
1402821-41-3 / (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propylpurin-2-yl]amino]butan-1-ol
Basic Information
CAS
1402821-41-3
Multi CAS
No
Molecular Formula
C18H26N6OS
Molecular Weight
374.500000
Exact Mass
374.188881
SMILES
CCCN1C=NC2=C(N=C(N=C21)N[C@H](CC)CO)NCC3=CC=C(S3)C
InChI
InChI=1S/C18H26N6OS/c1-4-8-24-11-20-15-16(19-9-14-7-6-12(3)26-14)22-18(23-17(15)24)21-13(5-2)10-25/h6-7,11,13,25H,4-5,8-10H2,1-3H3,(H2,19,21,22,23)/t13-/m1/s1
InChIKey
DPTXJOUVBMUSGY-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
14
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
106.78
TPSA
87.89
LogP / Solubility
WLOGP
3.4
MLOGP
3.01
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-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
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
Customers Also Viewed
-
![CAS 1402830-75-4 3-[3-(4-Methoxyphenyl)-1-oxo-2-propen-1-yl]-4-phenyl-2(1H)-quinolinone molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3-[3-(4-Methoxyphenyl)-1-oxo-2-propen-1-yl]-4-phenyl-2(1H)-quinolinone
- CAS RN: 1402830-75-4
- Product Code: starshine_CAS1402830-75-4
- Purity/Analytical method: >99.0%
-
-
IDO-IN-6
- CAS RN: 1402837-76-6
- Product Code: starshine_CAS1402837-76-6
- Purity/Analytical method: >99.0%
-
IDO-IN-8
- CAS RN: 1402837-77-7
- Product Code: starshine_CAS1402837-77-7
- Purity/Analytical method: >99.0%
-
IDO-IN-7
- CAS RN: 1402837-78-8
- Product Code: starshine_CAS1402837-78-8
- Purity/Analytical method: >99.0%
-
IDO-IN-5
- CAS RN: 1402837-79-9
- Product Code: starshine_CAS1402837-79-9
- Purity/Analytical method: >99.0%
![CAS 1402830-75-4 3-[3-(4-Methoxyphenyl)-1-oxo-2-propen-1-yl]-4-phenyl-2(1H)-quinolinone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1402830-75-4.gif)
