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CAS 51-55-8 Atropine molecular structure lightbox
CAS RN: 51-55-8

Atropine

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4 package records4 with current stock2 grade groups
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  • Product code: ICTA0754
  • Purity/Analytical Methods: >99.0%(T)
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51-55-8 / (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

Standard CAS: 51-55-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51-55-8
Multi CAS
Yes
Molecular Formula
C17H23NO3
Molecular Weight
289.400000
Exact Mass
289.167794
InChI
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
InChIKey
RKUNBYITZUJHSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.96
TPSA
49.77

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6

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