4-(Di-tert-butylphosphino)-N,N-dimethylaniline

Introduction

CAS No. :	932710-63-9	MDL No. :	MFCD09265102
Formula :	C16H28NP	Boiling Point :	-
Linear Structure Formula :	(CH3)2NC6H4P(C(CH3)3)2	InChI Key :	IQTHEAQKKVAXGV-UHFFFAOYSA-N
M.W :	265.37	Pubchem ID :	11714598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.85
TPSA :	16.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0502 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0637 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00241 mg/ml ; 0.0000091 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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