2304-30-5 Tetrabutylphosphonium chloride

Introduction

CAS No. :	2304-30-5	MDL No. :	MFCD00011854
Formula :	C16H36ClP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IBWGNZVCJVLSHB-UHFFFAOYSA-M
M.W :	294.88	Pubchem ID :	75311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.91
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	5.76
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	5.77
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00922 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.81
Solubility :	0.000453 mg/ml ; 0.00000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.4
Solubility :	0.000117 mg/ml ; 0.000000395 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:	6.1,8
Precautionary Statements:	P260-P280-P284-P302+P350-P305+P351+P338-P310	UN#:	2928
Hazard Statements:	H302-H310-H330-H314	Packing Group:	Ⅱ
GHS Pictogram:

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