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CAS 51-56-9 Homatropine Hydrobromide molecular structure lightbox
CAS RN: 51-56-9

Homatropine Hydrobromide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260112 1ml In stock Inquiry
  • Product code: ICTH0155
  • Purity/Analytical Methods: >99.0%(T)
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51-56-9 / [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate;hydrobromide

Standard CAS: 51-56-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51-56-9
Multi CAS
Yes
Molecular Formula
BC16H22O3Rn
Molecular Weight
356.250000
Exact Mass
355.078310
InChI
InChI=1S/C16H21NO3.BrH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14?,15?;
InChIKey
DWSGTFTVBLXELC-MOTQWOLNSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.41
TPSA
49.77

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
2.47
Consensus LogP
2.38
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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