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CAS 19715-80-1 CHEMBRDG-BB 6617565 molecular structure lightbox
CAS RN: 19715-80-1

CHEMBRDG-BB 6617565

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  • Product code: starshine_CAS19715-80-1
  • Purity/Analytical Methods: >99.0%
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19715-80-1 / 2-(4-bromophenyl)-N,N-dimethylacetamide

Standard CAS: 19715-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19715-80-1
Multi CAS
No
Molecular Formula
C10H12BrNO
Molecular Weight
242.110000
Exact Mass
241.010230
SMILES
CN(C)C(=O)CC1=CC=C(C=C1)Br
InChI
InChI=1S/C10H12BrNO/c1-12(2)10(13)7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3
InChIKey
CNGVHZAORFMGBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.54
TPSA
20.31

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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