CAS RN: 190653-73-7
UNII-7LQ52UF48A
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- Product code: starshine_CAS190653-73-7
- Purity/Analytical Methods: >99.0%
190653-73-7 / 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-(3-chlorophenyl)-9-ethylpurine-2,6-diamine
Basic Information
CAS
190653-73-7
Multi CAS
No
Molecular Formula
C19H24ClN7
Molecular Weight
385.900000
Exact Mass
385.178172
SMILES
CCN1C=NC2=C(N=C(N=C21)N[C@@H]3CCCC[C@@H]3N)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15+/m0/s1
InChIKey
UTBSBSOBZHXMHI-LSDHHAIUSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
109.59
TPSA
93.68
LogP / Solubility
WLOGP
3.93
MLOGP
3.48
XLogP3
3.6
Consensus LogP
3.67
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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