Dichlorobis(chlorodi-tert-butylphosphine) palladium(II)

Introduction

CAS No. :	725745-08-4	MDL No. :	MFCD05662698
Formula :	C16H36Cl4P2Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBVNVPYALHOWLN-UHFFFAOYSA-L
M.W :	538.64	Pubchem ID :	11649540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	118.54
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.98
Log Po/w (WLOGP) :	9.82
Log Po/w (MLOGP) :	6.47
Log Po/w (SILICOS-IT) :	5.13
Consensus Log Po/w :	5.68

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.18
Solubility :	0.0000355 mg/ml ; 0.0000000659 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.37
Solubility :	0.0000232 mg/ml ; 0.0000000431 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000146 mg/ml ; 0.000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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