61825-94-3 Oxalato(trans-l-1,2-cyclohexanediamine)platinum(II)

Introduction

CAS No. :	61825-94-3	MDL No. :	MFCD00866327
Formula :	C8H14N2O4Pt	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRMCATBEKSVAPL-BNTLRKBRSA-N
M.W :	397.29	Pubchem ID :	9887053
Synonyms :	Lipoxal;RP 54780;SR96669.;Code names: JM83;LOHP;Abbreviations: 1OHP;Eloxatine;Dacplat;US brand name: Eloxatin Foreign brand names: Dacotin;oxalatoplatinum;oxalatoplatin;diaminocyclohexane oxalatoplatinum;NSC 266046	Chemical Name :	Oxalato(trans-l-1,2-cyclohexanediamine)platinum(II)

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.27
TPSA :	104.64 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	-1.55
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	-1.52
Consensus Log Po/w :	-0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.437 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.591 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	9.89 mg/ml ; 0.0249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.89

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P260-P263-P264-P270-P272-P280-P284-P302+P352-P304+P340-P305+P351+P338+P310-P308+P313-P333+P313-P342+P311-P405-P501	UN#:	N/A
Hazard Statements:	H317-H318-H334-H341-H351-H360-H362-H372	Packing Group:	N/A
GHS Pictogram:

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