86620-62-4|4-(4-Methylpiperazin-1-yl)benzoic acid

Introduction

CAS No. :	86620-62-4	MDL No. :	MFCD02682063
Formula :	C12H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UCFZVQHKTRSZMM-UHFFFAOYSA-N
M.W :	220.27	Pubchem ID :	736532
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.66
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) :	-8.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	-0.9
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	36.2 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (Ali) :	0.46
Solubility :	640.0 mg/ml ; 2.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.49 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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