CAS RN: 23256-42-0
Trimethoprim lactate salt
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11 package records8 with current stock2 grade groups
- Product code: starshine_CAS23256-42-0
- Purity/Analytical Methods: >99.0%
23256-42-0 / 2-hydroxypropanoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Basic Information
CAS
23256-42-0
Multi CAS
No
Molecular Formula
C17H24N4O6
Molecular Weight
380.400000
Exact Mass
380.169585
SMILES
CC(C(=O)O)O.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C14H18N4O3.C3H6O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-2(4)3(5)6/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2,4H,1H3,(H,5,6)
InChIKey
IIZVTUWSIKTFKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
99.08
TPSA
163.04
LogP / Solubility
WLOGP
0.71
MLOGP
0.65
XLogP3
0.71
Consensus LogP
0.69
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
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)
-4.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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