3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine maleate

Introduction

CAS No. :	521-78-8	MDL No. :	MFCD00082376
Formula :	C24H30N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	410.51	Pubchem ID :	-
Synonyms :	Trimipramine (maleate)	Chemical Name :	3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine maleate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.98
TPSA :	81.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0244 mg/ml ; 0.0000595 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.45
Solubility :	0.0146 mg/ml ; 0.0000355 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.15
Solubility :	0.000291 mg/ml ; 0.00000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.01

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338	UN#:	2811
Hazard Statements:	H302-H315-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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