Tetrapropylammonium hydroxide

Introduction

CAS No. :	4499-86-9	MDL No. :	MFCD00009360
Formula :	C12H29NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPSKDVINWQNWFE-UHFFFAOYSA-M
M.W :	203.36	Pubchem ID :	20586
Synonyms :	TPAOH

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.11
TPSA :	23.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.75
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	-1.2
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.404 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0583 mg/ml ; 0.000286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00384 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.16

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P262-P264-P280-P308+P311-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3423
Hazard Statements:	H300+H310-H314-H370-H372	Packing Group:	Ⅱ
GHS Pictogram:

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