CAS RN: 212779-48-1
COMPOUND 52
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6 package records6 with current stock3 grade groups
- Product code: starshine_CAS212779-48-1
- Purity/Analytical Methods: >99.0%
212779-48-1 / 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
Basic Information
CAS
212779-48-1
Multi CAS
No
Molecular Formula
C16H19ClN6O
Molecular Weight
346.810000
Exact Mass
346.130887
SMILES
CC(C)N1C=NC2=C(N=C(N=C21)NCCO)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKey
XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
96.02
TPSA
87.89
LogP / Solubility
WLOGP
3.21
MLOGP
2.84
XLogP3
2.9
Consensus LogP
2.98
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
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
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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