(SP-4-2)-[(1R,2R)-1,2-Cyclohexanediamine-κN1,κN2]bis(tetradecanoato-κO)platinum

Introduction

CAS No. :	141977-79-9	MDL No. :	MFCD04113190
Formula :	C34H68N2O4Pt	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	763.99	Pubchem ID :	-
Synonyms :	SM-11355	Chemical Name :	(SP-4-2)-[(1R,2R)-1,2-Cyclohexanediamine-κN1,κN2]bis(tetradecanoato-κO)platinum

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	28
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	173.54
TPSA :	104.64 Ų

Pharmacokinetics

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) :	-2.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	12.37
Log Po/w (WLOGP) :	9.6
Log Po/w (MLOGP) :	4.89
Log Po/w (SILICOS-IT) :	9.6
Consensus Log Po/w :	7.29

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.52
Solubility :	0.000000023 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.58
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.05
Solubility :	0.0000000681 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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