Tri-p-tolylamine

Introduction

CAS No. :	1159-53-1	MDL No. :	MFCD00674043
Formula :	C21H21N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YXYUIABODWXVIK-UHFFFAOYSA-N
M.W :	287.40	Pubchem ID :	70873
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.02
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	6.25
Log Po/w (WLOGP) :	6.08
Log Po/w (MLOGP) :	5.58
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	5.43

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.97
Solubility :	0.00031 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000226 mg/ml ; 0.000000785 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.92
Solubility :	0.00000343 mg/ml ; 0.0000000119 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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