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CAS 93446-02-7 9-Hydroxy Propantheline BroMide molecular structure lightbox
CAS RN: 93446-02-7

9-Hydroxy Propantheline BroMide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260307 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS93446-02-7
  • Purity/Analytical Methods: >99.0%
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93446-02-7 / 2-(9-hydroxyxanthene-9-carbonyl)oxyethyl-methyl-di(propan-2-yl)azanium bromide

Standard CAS: 93446-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
93446-02-7
Multi CAS
No
Molecular Formula
BC23H30O4Rn
Molecular Weight
464.400000
Exact Mass
463.135820
InChI
InChI=1S/C23H30NO4.BrH/c1-16(2)24(5,17(3)4)14-15-27-22(25)23(26)18-10-6-8-12-20(18)28-21-13-9-7-11-19(21)23;/h6-13,16-17,26H,14-15H2,1-5H3;1H/q+1;/p-1
InChIKey
RDMADSXCPWAZRH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
108.24
TPSA
55.76

LogP / Solubility

WLOGP
0.84
MLOGP
0.77
XLogP3
0.84
Consensus LogP
0.82
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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