CAS RN: 141977-79-9
Miriplatin
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: LINM823894
141977-79-9 / platinum(2+);bis(tetradecanoate);trans-(1R,2R)-cyclohexane-1,2-diamine
Basic Information
CAS
141977-79-9
Multi CAS
No
Molecular Formula
C34H68N2O4Pt
Molecular Weight
764.000000
Exact Mass
763.482703
SMILES
CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].C1CC[C@H]([C@@H](C1)N)N.[Pt+2]
InChI
InChI=1S/2C14H28O2.C6H14N2.Pt/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;7-5-3-1-2-4-6(5)8;/h2*2-13H2,1H3,(H,15,16);5-6H,1-4,7-8H2;/q;;;+2/p-2/t;;5-,6-;/m..1./s1
InChIKey
BGIHRZPJIYJKAZ-BLUNCNMSSA-L
Computed Properties
Structural Parameters
Heavy atom count
41
Fraction Csp3
0.94
Rotatable bonds
24
H-bond acceptors
6
H-bond donors
2
Molar refractivity
166.59
TPSA
132.3
LogP / Solubility
WLOGP
7.09
MLOGP
6.3
XLogP3
7.09
Consensus LogP
6.83
Log S (ESOL)
-7.46
Class (ESOL)
Insoluble
Log S (Ali)
-10.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.35
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
5
