Chloro(2-dicyclohexylphosphino-2',6'-dimethoxy-1,1'-biphenyl)[2-(2-aminoethylphenyl)]palladium(II)

Introduction

CAS No. :	1028206-58-7	MDL No. :	MFCD15144765
Formula :	C34H45ClNO2PPd	Boiling Point :	-
Linear Structure Formula :	((C6H11)2PC6H4C6H3(OCH3)2)PdCl(C6H4CH2CH2NH2)	InChI Key :	PKUBBTRMQUGGJP-UHFFFAOYSA-M
M.W :	672.57	Pubchem ID :	71311105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.47
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	176.93
TPSA :	58.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.07
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	5.89
Log Po/w (SILICOS-IT) :	6.61
Consensus Log Po/w :	5.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.48
Solubility :	0.000000221 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.18
Solubility :	0.0000000442 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.87
Solubility :	0.0000000009 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.42

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

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