Palladium, [1,3-bis[2,6-bis(1-methylethyl)phenyl]-1,3-dihydro-2H-imidazol-2-ylidene]dichloro(1-methy

Introduction

CAS No. :	1314876-23-7	MDL No. :	MFCD28252260
Formula :	C31H42Cl2N4Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTNDZPWJWHXCJL-DMJFHGPESA-N
M.W :	648.02	Pubchem ID :	9833382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	161.85
TPSA :	23.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.41
Log Po/w (WLOGP) :	8.85
Log Po/w (MLOGP) :	5.26
Log Po/w (SILICOS-IT) :	5.95
Consensus Log Po/w :	5.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.75
Solubility :	0.000000115 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.8
Solubility :	0.000000102 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.25
Solubility :	0.000000367 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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