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CAS 944328-88-5 QS11 molecular structure lightbox
CAS RN: 944328-88-5

QS11

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  • Product code: starshine_CAS944328-88-5
  • Purity/Analytical Methods: >99.0%
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944328-88-5 / (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-3-phenylpropan-1-ol

Standard CAS: 944328-88-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
944328-88-5
Multi CAS
Yes
Molecular Formula
C36H33N5O2
Molecular Weight
567.700000
Exact Mass
567.263425
InChI
InChI=1S/C36H33N5O2/c42-23-31(20-25-8-3-1-4-9-25)38-34-33-35(40-36(39-34)43-32-19-18-28-12-7-13-30(28)21-32)41(24-37-33)22-26-14-16-29(17-15-26)27-10-5-2-6-11-27/h1-6,8-11,14-19,21,24,31,42H,7,12-13,20,22-23H2,(H,38,39,40)/t31-/m0/s1
InChIKey
DOKZLKDGUQWMSX-HKBQPEDESA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
33
Fraction Csp3
0.19
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
169.49
TPSA
85.09

LogP / Solubility

WLOGP
6.84
MLOGP
6.06
XLogP3
7.6
Consensus LogP
6.83
Log S (ESOL)
-7.58
Class (ESOL)
Insoluble
Log S (Ali)
-9.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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