(4-(4-Methylpiperazin-1-yl)phenyl)methanamine 2,2,2-trifluoroacetate

Introduction

CAS No. :	1632286-18-0	MDL No. :	MFCD28144965
Formula :	C14H20F3N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BJNZRTVDMUTNIY-UHFFFAOYSA-N
M.W :	319.32	Pubchem ID :	86280427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.07
TPSA :	69.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	12.5 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	149.0 mg/ml ; 0.465 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.77 mg/ml ; 0.00241 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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