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CAS 33984-50-8 MBD molecular structure lightbox
CAS RN: 33984-50-8

MBD

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  • Product code: starshine_CAS33984-50-8
  • Purity/Analytical Methods: >99.0%
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33984-50-8 / N-[(4-methoxyphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

Standard CAS: 33984-50-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33984-50-8
Multi CAS
Yes
Molecular Formula
C14H12N4O4
Molecular Weight
300.270000
Exact Mass
300.085855
InChI
InChI=1S/C14H12N4O4/c1-21-10-4-2-9(3-5-10)8-15-11-6-7-12(18(19)20)14-13(11)16-22-17-14/h2-7,15H,8H2,1H3
InChIKey
IENONFJSMWUIQQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
78.78
TPSA
103.32

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.56
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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