Bis(diphenylphosphino)methane

Introduction

CAS No. :	2071-20-7	MDL No. :	MFCD00003537
Formula :	C25H22P2	Boiling Point :	No data available
Linear Structure Formula :	H2C(P(C6H5)2)2	InChI Key :	XGCDBGRZEKYHNV-UHFFFAOYSA-N
M.W :	384.39	Pubchem ID :	74952
Synonyms :		Chemical Name :	Bis(diphenylphosphino)methane

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.95
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.17
Log Po/w (XLOGP3) :	7.05
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	6.48
Log Po/w (SILICOS-IT) :	7.77
Consensus Log Po/w :	6.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.93
Solubility :	0.0000455 mg/ml ; 0.000000118 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.44
Solubility :	0.000014 mg/ml ; 0.0000000365 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.51
Solubility :	0.0000000119 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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