(E)-4-(4-Methylpiperazin-1-yl)but-2-enoic acid hydrochloride

Introduction

CAS No. :	1472802-56-4	MDL No. :	MFCD30067574
Formula :	C9H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBIQRJIBVXQRPR-SQQVDAMQSA-N
M.W :	220.70	Pubchem ID :	119081595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.15
TPSA :	43.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.58
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	213.0 mg/ml ; 0.966 mol/l
Class :	Very soluble
Log S (Ali) :	1.17
Solubility :	3260.0 mg/ml ; 14.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.08
Solubility :	267.0 mg/ml ; 1.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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