1,2-Bis((R)-tert-butyl(methyl)phosphino)benzene

Introduction

CAS No. :	919778-41-9	MDL No. :	MFCD18837015
Formula :	C16H28P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFUWTGUCFKJVST-UHFFFAOYSA-N
M.W :	282.34	Pubchem ID :	13614008
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 :	91.92
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	5.18
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.093 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.153 mg/ml ; 0.000542 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000438 mg/ml ; 0.00000155 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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