2-(4-Methyl-2-phenylpiperazin-1-yl)nicotinic acid

Introduction

CAS No. :	61338-13-4	MDL No. :	MFCD08458719
Formula :	C17H19N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCVDLMUVEGPGGH-UHFFFAOYSA-N
M.W :	297.35	Pubchem ID :	9839188
Synonyms :		Chemical Name :	2-(4-Methyl-2-phenylpiperazin-1-yl)nicotinic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.94
TPSA :	56.67 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) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	4.44 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	68.5 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0425 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

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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