CAS RN: 516-21-2
Cycloguanil
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS516-21-2
- Purity/Analytical Methods: >99.0%
516-21-2 / 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Basic Information
CAS
516-21-2
Multi CAS
Yes
Molecular Formula
C11H14CLN5
Molecular Weight
251.710000
Exact Mass
251.093773
InChI
InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
InChIKey
QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
71.25
TPSA
80
LogP / Solubility
WLOGP
1.53
MLOGP
1.35
XLogP3
1
Consensus LogP
1.29
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS516-90-5
- Purity/Analytical method: >99.0%
![CAS 516-90-5 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/516-90-5.gif)