N,N,4-Trimethylaniline

Introduction

CAS No. :	99-97-8	MDL No. :	MFCD00008316
Formula :	C9H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYVGXEWAOAAJEU-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	7471
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 :	45.61
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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.81
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) :	-2.83
Solubility :	0.202 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.394 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.185 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2810
Hazard Statements:	H227-H301+H311+H331-H373-H412-H350-H360	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine