CAS RN: 72700-48-2
4-CHLORO-PTERIDINE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS72700-48-2
- Purity/Analytical Methods: >99.0%
72700-48-2 / 4-chloropteridine
Basic Information
CAS
72700-48-2
Multi CAS
No
Molecular Formula
C6H3CLN4
Molecular Weight
166.570000
Exact Mass
166.004624
InChI
InChI=1S/C6H3ClN4/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H
InChIKey
RPTAZGNUCCXMMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
10
H-bond acceptors
4
Molar refractivity
40.14
TPSA
51.56
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
0.8
Consensus LogP
0.94
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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