CAS RN: 144256-11-1
(4S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-(4- hydroxybenzene) propanoic acid,methyl ester (Landiolol)
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6 package records4 with current stock2 grade groups
- Product code: starshine_CAS144256-11-1
- Purity/Analytical Methods: >99.0%
144256-11-1 / [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 3-(4-hydroxyphenyl)propanoate
Basic Information
CAS
144256-11-1
Multi CAS
No
Molecular Formula
C15H20O5
Molecular Weight
280.320000
Exact Mass
280.131074
SMILES
CC1(OC[C@H](O1)COC(=O)CCC2=CC=C(C=C2)O)C
InChI
InChI=1S/C15H20O5/c1-15(2)19-10-13(20-15)9-18-14(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,13,16H,5,8-10H2,1-2H3/t13-/m1/s1
InChIKey
TWMFOGUTFPLVQZ-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.29
TPSA
64.99
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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