CAS RN: 75011-65-3
Ibopamine Hydrochloride
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS75011-65-3
- Purity/Analytical Methods: >99.0%
75011-65-3 / [4-[2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
Basic Information
CAS
75011-65-3
Multi CAS
Yes
Molecular Formula
C17H26CLNO4
Molecular Weight
343.800000
Exact Mass
343.155036
InChI
InChI=1S/C17H25NO4.ClH/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4;/h6-7,10-12,18H,8-9H2,1-5H3;1H
InChIKey
ALIXRWKJZYLBJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.27
TPSA
64.63
LogP / Solubility
WLOGP
2.99
MLOGP
2.65
XLogP3
2.99
Consensus LogP
2.88
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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