Trioctylamine

Introduction

CAS No. :	1116-76-3	MDL No. :	MFCD00009560
Formula :	C24H51N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTAZYLNFDRKIHJ-UHFFFAOYSA-N
M.W :	353.67	Pubchem ID :	14227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	21
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.38
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.46
Log Po/w (XLOGP3) :	10.52
Log Po/w (WLOGP) :	8.37
Log Po/w (MLOGP) :	6.26
Log Po/w (SILICOS-IT) :	8.57
Consensus Log Po/w :	8.04

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.27
Solubility :	0.0000188 mg/ml ; 0.0000000532 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.54
Solubility :	0.0000000103 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.84
Solubility :	0.000000516 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.97

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3082
Hazard Statements:	H302-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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