Di-tert-butyl(2'-methyl-[1,1'-biphenyl]-2-yl)phosphine

Introduction

CAS No. :	255837-19-5	MDL No. :	MFCD03453047
Formula :	C21H29P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJONYAVMBYXBJQ-UHFFFAOYSA-N
M.W :	312.43	Pubchem ID :	2734937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.04
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.84
Log Po/w (XLOGP3) :	5.45
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	6.08
Log Po/w (SILICOS-IT) :	7.0
Consensus Log Po/w :	5.75

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00139 mg/ml ; 0.00000446 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.49
Solubility :	0.00101 mg/ml ; 0.00000322 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000478 mg/ml ; 0.0000000153 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.05

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

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