1,2-Bis(diphenylphosphino)benzene

Introduction

CAS No. :	13991-08-7	MDL No. :	MFCD00014081
Formula :	C30H24P2	Boiling Point :	No data available
Linear Structure Formula :	(C6H4(P(C6H5)2)2)	InChI Key :	NFRYVRNCDXULEX-UHFFFAOYSA-N
M.W :	446.46	Pubchem ID :	498379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.85
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.47
Log Po/w (XLOGP3) :	7.29
Log Po/w (WLOGP) :	5.2
Log Po/w (MLOGP) :	7.27
Log Po/w (SILICOS-IT) :	8.92
Consensus Log Po/w :	6.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.5
Solubility :	0.0000142 mg/ml ; 0.0000000317 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.69
Solubility :	0.00000918 mg/ml ; 0.0000000206 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.56
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.36

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

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