68695-48-7 Tetra-n-butylammonium Di-tert-butylphosphate

Introduction

CAS No. :	68695-48-7	MDL No. :	MFCD12198885
Formula :	C24H54NO4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMBZPMVMLZIOPS-UHFFFAOYSA-M
M.W :	451.66	Pubchem ID :	22339116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.51
TPSA :	68.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.35
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	8.16
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.51
Solubility :	0.0014 mg/ml ; 0.0000031 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.45
Solubility :	0.0000159 mg/ml ; 0.0000000353 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000203 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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