4-(4-Ethylpiperazin-1-ylmethyl)benzylamine

Introduction

CAS No. :	914349-67-0	MDL No. :	MFCD06797801
Formula :	C14H23N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SAUDSDDZIRPWMO-UHFFFAOYSA-N
M.W :	233.35	Pubchem ID :	16769448
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.43
TPSA :	32.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.86 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	20.6 mg/ml ; 0.0884 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0869 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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