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CAS 787634-60-0 1-Hexanol, 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]- molecular structure lightbox
CAS RN: 787634-60-0

1-Hexanol, 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)thio]-

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  • Product code: starshine_CAS787634-60-0
  • Purity/Analytical Methods: >99.0%
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787634-60-0 / 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol

Standard CAS: 787634-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
787634-60-0
Multi CAS
No
Molecular Formula
C12H15N3O4S
Molecular Weight
297.330000
Exact Mass
297.078327
InChI
InChI=1S/C12H15N3O4S/c16-7-3-1-2-4-8-20-10-6-5-9(15(17)18)11-12(10)14-19-13-11/h5-6,16H,1-4,7-8H2
InChIKey
RGXYYAZGELLKDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
74.74
TPSA
102.29

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.3
Consensus LogP
2.51
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
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
No
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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