N-Methyl-1-(4-(trifluoromethyl)phenyl)methanamine

Introduction

CAS No. :	90390-11-7	MDL No. :	MFCD04115411
Formula :	C9H10F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMSMEZAYZIYFGA-UHFFFAOYSA-N
M.W :	189.18	Pubchem ID :	485420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.02
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.567 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.66 mg/ml ; 0.0088 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0141 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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