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CAS 50-19-1 Oxyfenamate molecular structure lightbox
CAS RN: 50-19-1

Oxyfenamate

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50-19-1 / (2-hydroxy-2-phenylbutyl) carbamate

Oxyfenamate | Hydroxyphenamate | Listica

Standard CAS: 50-19-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
50-19-1
Multi CAS
Yes
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
SMILES
CCC(COC(=O)N)(C1=CC=CC=C1)O
InChI
InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)
InChIKey
WAFIYOULDIWAKR-UHFFFAOYSA-N
Synonyms
Oxyfenamate Hydroxyphenamate Listica 2-Hydroxy-2-phenylbutyl carbamate AL-0361

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.17
TPSA
72.55

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
1.1
Consensus LogP
1.23
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501 (click each P-code to see the statement)

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