2,4,6-Trimethylaniline

Introduction

CAS No. :	88-05-1	MDL No. :	MFCD00007740
Formula :	C9H13N	Boiling Point :	-
Linear Structure Formula :	NH2C6H2(CH3)3	InChI Key :	KWVPRPSXBZNOHS-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	6913
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.74
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.347 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.413 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.0918 mg/ml ; 0.000679 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P260-P270-P202-P201-P271-P264-P280-P284-P308+P313-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P310-P403+P233-P405	UN#:	2810
Hazard Statements:	H330-H311-H302-H315-H319-H341	Packing Group:	Ⅱ
GHS Pictogram:

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