CAS RN: 140-63-6
propamidine isetionate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS140-63-6
- Purity/Analytical Methods: >99.0%
140-63-6 / 4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
Basic Information
CAS
140-63-6
Multi CAS
No
Molecular Formula
C21H32N4O10S2
Molecular Weight
564.600000
Exact Mass
564.155986
SMILES
C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
InChI
InChI=1S/C17H20N4O2.2C2H6O4S/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;2*3-1-2-7(4,5)6/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21);2*3H,1-2H2,(H,4,5,6)
InChIKey
WSOSYBUSMXEYDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
8
Molar refractivity
137.53
TPSA
267.4
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.1
XLogP3
-0.16
Consensus LogP
-0.14
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.28
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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