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

Introduction

CAS No. :	1323199-65-0	MDL No. :	MFCD16712914
Formula :	C9H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCLGAECLOUYEEU-NSCUHMNNSA-N
M.W :	184.24	Pubchem ID :	62343722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	58.18
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) :	-9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	-2.38
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.72
Solubility :	956.0 mg/ml ; 5.19 mol/l
Class :	Highly soluble
Log S (Ali) :	2.0
Solubility :	18400.0 mg/ml ; 99.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.08
Solubility :	223.0 mg/ml ; 1.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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