1,3-Bis(diphenylphosphino)propane nickel(II)chloride

Introduction

CAS No. :	15629-92-2	MDL No. :	MFCD00015318
Formula :	C27H26Cl2NiP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBQUMMFUJLOTQC-UHFFFAOYSA-L
M.W :	542.04	Pubchem ID :	2724937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	144.27
TPSA :	27.18 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) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.83
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	7.28
Log Po/w (SILICOS-IT) :	8.54
Consensus Log Po/w :	4.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.16
Solubility :	0.00000375 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.25
Solubility :	0.00000307 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.29
Solubility :	0.0000000028 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.7

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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