2-Diphenylphosphino-2'-(N,N-dimethylamino)biphenyl

Introduction

CAS No. :	240417-00-9	MDL No. :	MFCD03094578
Formula :	C26H24NP	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2NC6H4C6H4P(C6H5)2	InChI Key :	JGFXUYLYPITYGR-UHFFFAOYSA-N
M.W :	381.45	Pubchem ID :	2734939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.79
TPSA :	16.83 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) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	6.36
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	5.88
Log Po/w (SILICOS-IT) :	6.68
Consensus Log Po/w :	5.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.52
Solubility :	0.000116 mg/ml ; 0.000000305 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.5
Solubility :	0.000119 mg/ml ; 0.000000313 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.11
Solubility :	0.0000000299 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.21

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

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