4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid hydrochloride

Introduction

CAS No. :	887399-47-5	MDL No. :	MFCD31652120
Formula :	C15H20ClF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBQGEIMVQREGSM-UHFFFAOYSA-N
M.W :	352.78	Pubchem ID :	66674451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.68
TPSA :	43.78 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.29 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-1.37
Solubility :	14.9 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0852 mg/ml ; 0.000242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
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