N-Methyl-1-(m-tolyl)methanamine

Introduction

CAS No. :	39180-84-2	MDL No. :	MFCD05865181
Formula :	C9H13N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCTNVGNEUDTSOZ-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	13794465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.98
TPSA :	12.03 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	0.945 mg/ml ; 0.00699 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	2.56 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0343 mg/ml ; 0.000254 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:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H318	Packing Group:
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