N,N,3-Trimethylaniline

Introduction

CAS No. :	121-72-2	MDL No. :	MFCD00008305
Formula :	C9H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWOMTHDOJCARBY-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	8488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.62
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.205 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.404 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.185 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P311	UN#:	2810
Hazard Statements:	H301+H311+H331-H373-H412	Packing Group:	Ⅲ
GHS Pictogram:

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