CAS RN: 39069-52-8
GS 39783
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS39069-52-8
- Purity/Analytical Methods: >99.0%
39069-52-8 / 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine
Basic Information
CAS
39069-52-8
Multi CAS
No
Molecular Formula
C15H23N5O2S
Molecular Weight
337.400000
Exact Mass
337.157246
InChI
InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
InChIKey
GSGVDKOCBKBMGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
92.22
TPSA
92.98
LogP / Solubility
WLOGP
3.82
MLOGP
3.37
XLogP3
5.2
Consensus LogP
4.13
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly 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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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