Chloro[(di(1-adamantyl)-N-butylphosphine)-2-(2-aminobiphenyl)]palladium(II)

Introduction

CAS No. :	1375477-29-4	MDL No. :	MFCD22200549
Formula :	C36H49ClNPPd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QJKJIULTPCUPFN-UHFFFAOYSA-M
M.W :	668.63	Pubchem ID :	71479452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	179.18
TPSA :	39.61 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) :	-2.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.7
Log Po/w (WLOGP) :	6.49
Log Po/w (MLOGP) :	8.01
Log Po/w (SILICOS-IT) :	6.98
Consensus Log Po/w :	6.44

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.44
Solubility :	0.0000000242 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.49
Solubility :	0.0000000022 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.4
Solubility :	0.0000000026 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	9.14

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

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