1,4-Butylenebis(diphenylphosphine)palladium dichloride

Introduction

CAS No. :	29964-62-3	MDL No. :	MFCD02093437
Formula :	C28H28Cl2P2Pd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JQXJBXVWVPVTOO-UHFFFAOYSA-L
M.W :	603.80	Pubchem ID :	10974057
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.14
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	149.08
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.19
Log Po/w (WLOGP) :	7.41
Log Po/w (MLOGP) :	7.47
Log Po/w (SILICOS-IT) :	8.94
Consensus Log Po/w :	6.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.69
Solubility :	0.00000124 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.62
Solubility :	0.00000145 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.69
Solubility :	0.0000000012 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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