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CAS 66900-72-9 [SP-4-2-(1R-trans)]-(1,2-Cyclohexanediamine-kappaN,kappaN’)Diiodoplatinum molecular structure lightbox
CAS RN: 66900-72-9

[SP-4-2-(1R-trans)]-(1,2-Cyclohexanediamine-kappaN,kappaN’)Diiodoplatinum

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Batchno.20250310 1g Out of stock 15 business days Inquiry
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66900-72-9 / (2-azanidylcyclohexyl)azanide;diiodoplatinum(2+)

(2-Azanidylcyclohexyl)azanide;diiodoplatinum(2+) | [SP-4-2-(1R-trans)]-(1,2-Cyclohexanediamine-kappaN,kappaN') Diiodoplatinum | NSC290126

Standard CAS: 66900-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66900-72-9
Multi CAS
No
Molecular Formula
C6H12I2N2PT
Molecular Weight
561.070000
Exact Mass
560.873790
SMILES
C1CCC(C(C1)[NH-])[NH-].I[Pt+2]I
InChI
InChI=1S/C6H12N2.2HI.Pt/c7-5-3-1-2-4-6(5)8;;;/h5-8H,1-4H2;2*1H;/q-2;;;+4/p-2
InChIKey
KEZVWGKGXZSYRH-UHFFFAOYSA-L
Synonyms
(2-Azanidylcyclohexyl)azanide;diiodoplatinum(2+) [SP-4-2-(1R-trans)]-(1,2-Cyclohexanediamine-kappaN,kappaN') Diiodoplatinum NSC290126 NSC-290127 NSC290125

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.73
TPSA
47.6

LogP / Solubility

WLOGP
4.17
MLOGP
3.71
XLogP3
4.17
Consensus LogP
4.02
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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