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CAS 361431-33-6 Diminutol molecular structure lightbox
CAS RN: 361431-33-6

Diminutol

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  • Product code: starshine_CAS361431-33-6
  • Purity/Analytical Methods: >99.0%
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361431-33-6 / (2R)-2-[[6-(3-aminophenyl)sulfanyl-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol

Standard CAS: 361431-33-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
361431-33-6
Multi CAS
Yes
Molecular Formula
C19H26N6OS
Molecular Weight
386.500000
Exact Mass
386.188881
InChI
InChI=1S/C19H26N6OS/c1-11(2)15(9-26)22-19-23-17-16(21-10-25(17)12(3)4)18(24-19)27-14-7-5-6-13(20)8-14/h5-8,10-12,15,26H,9,20H2,1-4H3,(H,22,23,24)/t15-/m0/s1
InChIKey
NLQYQPZBKDUXKS-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
110.02
TPSA
101.88

LogP / Solubility

WLOGP
3.57
MLOGP
3.16
XLogP3
3.5
Consensus LogP
3.41
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
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
Yes
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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