Tetrakis(acetonitrile)palladium(II) tetrafluoroborate

Introduction

CAS No. :	21797-13-7	MDL No. :	MFCD00043297
Formula :	C8H12B2F8N4Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWMRPVUMBTVUEX-UHFFFAOYSA-N
M.W :	444.24	Pubchem ID :	2734560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.28
TPSA :	95.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	8.08
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	2.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.002 mg/ml ; 0.00000449 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.08
Solubility :	0.000366 mg/ml ; 0.000000824 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	349.0 mg/ml ; 0.785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P304+P340	UN#:	N/A
Hazard Statements:	H332	Packing Group:	N/A
GHS Pictogram:

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