4-(Diphenylphosphino)-N,N-dimethylaniline

Introduction

CAS No. :	739-58-2	MDL No. :	MFCD00192068
Formula :	C20H20NP	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)2PC6H4N(CH3)2	InChI Key :	GOEGBJDTWXTPHP-UHFFFAOYSA-N
M.W :	305.35	Pubchem ID :	3333592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.35
TPSA :	16.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	5.81
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	4.82
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	4.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000562 mg/ml ; 0.00000184 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.93
Solubility :	0.000356 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.64
Solubility :	0.00000701 mg/ml ; 0.000000023 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.91

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

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