(2-Dicyclohexylphosphino-2',6'-dimethoxybiphenyl)[2-(2'-amino-1,1'-biphenyl)]palladium(II) methanesu

Introduction

CAS No. :	1445085-82-4	MDL No. :	MFCD29472404
Formula :	C39H48NO5PPdS	Boiling Point :	-
Linear Structure Formula :	C26H35O2P·C13H13NO3PdS	InChI Key :	-
M.W :	780.26	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	53
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	213.32
TPSA :	189.23 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.62
Log Po/w (WLOGP) :	10.37
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	7.31
Consensus Log Po/w :	6.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.94
Solubility :	0.0000001 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.43
Solubility :	0.0000000032 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.00000754 mg/ml ; 0.0000000086 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.95

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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