tert-Butyldiphenylphosphine

Introduction

CAS No. :	6002-34-2	MDL No. :	MFCD00015004
Formula :	C16H19P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZUPHAGRBBOLTB-UHFFFAOYSA-N
M.W :	242.30	Pubchem ID :	80102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.4
TPSA :	13.59 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) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	4.92
Log Po/w (SILICOS-IT) :	5.13
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0151 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.02
Solubility :	0.0232 mg/ml ; 0.0000958 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.24
Solubility :	0.000139 mg/ml ; 0.000000574 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P280-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H315-H317-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine