CAS RN: 57470-78-7
Celiprolol hydrochloride
Product Availability
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS57470-78-7
- Purity/Analytical Methods: >99.0%
57470-78-7 / 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea;hydrochloride
Basic Information
CAS
57470-78-7
Multi CAS
Yes
Molecular Formula
C20H34CLN3O4
Molecular Weight
416.000000
Exact Mass
415.223784
InChI
InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H
InChIKey
VKJHTUVLJYWAEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
114.89
TPSA
90.9
LogP / Solubility
WLOGP
3.31
MLOGP
2.94
XLogP3
3.31
Consensus LogP
3.19
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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- Product Code: starshine_CAS57473-41-3
- Purity/Analytical method: >99.0%
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