401566-79-8|1-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)piperazine

Introduction

CAS No. :	401566-79-8	MDL No. :	MFCD22398471
Formula :	C14H18N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FBCUUXMVVOANMV-UHFFFAOYSA-N
M.W :	242.32	Pubchem ID :	22029039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.89
TPSA :	33.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.254 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.932 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0368 mg/ml ; 0.000152 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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