4-(4-Methoxyphenyl)piperazine-1-carboxamide

Introduction

CAS No. :	89026-59-5	MDL No. :	MFCD04153418
Formula :	C12H17N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPCCVVIZOOFKJX-UHFFFAOYSA-N
M.W :	235.28	Pubchem ID :	851858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.49
TPSA :	58.8 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.65 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	7.06 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.93 mg/ml ; 0.0125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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