CAS RN: 556813-39-9
CHIR 98014
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9 package records6 with current stock2 grade groups
- Product code: starshine_CAS556813-39-9
- Purity/Analytical Methods: >99.0%
556813-39-9 / 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
Basic Information
CAS
556813-39-9
Multi CAS
Yes
Molecular Formula
C20H17CL2N9O2
Molecular Weight
486.300000
Exact Mass
485.088226
InChI
InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
InChIKey
NDFXSHIIGXVOKT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
23
Fraction Csp3
0.1
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
4
Molar refractivity
127.35
TPSA
160.57
LogP / Solubility
WLOGP
4.25
MLOGP
3.77
XLogP3
4.2
Consensus LogP
4.07
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
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
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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