CAS RN: 49745-95-1
Dobutamine Hydrochloride
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTD4335
- Purity/Analytical Methods: >98.0%(HPLC)
49745-95-1 / 4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;hydrochloride
Basic Information
CAS
49745-95-1
Multi CAS
Yes
Molecular Formula
C18H24CLNO3
Molecular Weight
337.800000
Exact Mass
337.144471
InChI
InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
InChIKey
BQKADKWNRWCIJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
94.62
TPSA
72.72
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.38
Consensus LogP
3.25
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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