CAS RN: 31895-22-4
Thiocyclam-hydrogen oxalate solution, 100μg/mL, u=5% in methanol
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: LINT819783
31895-22-4 / N,N-dimethyltrithian-5-amine;oxalic acid
Basic Information
CAS
31895-22-4
Multi CAS
Yes
Molecular Formula
C7H13NO4S3
Molecular Weight
271.400000
Exact Mass
271.000671
InChI
InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
ICTQUFQQEYSGGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
65.25
TPSA
77.84
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
1.12
Consensus LogP
1.08
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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