CAS RN: 69-53-4
Ampicillin
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6 package records1 with current stock3 grade groups
- Product code: starshine_CAS69-53-4
- Purity/Analytical Methods: >99.0%
69-53-4 / 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Basic Information
CAS
69-53-4
Multi CAS
Yes
Molecular Formula
C16H19N3O4S
Molecular Weight
349.400000
Exact Mass
349.109627
InChI
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
InChIKey
AVKUERGKIZMTKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
89.03
TPSA
112.73
LogP / Solubility
WLOGP
0.32
MLOGP
0.3
XLogP3
-1.1
Consensus LogP
-0.16
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
