5-(4-Methylpiperazin-1-yl)-1H-pyrazol-3-amine

Introduction

CAS No. :	537039-17-1	MDL No. :	MFCD17392875
Formula :	C8H15N5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BAUIMKSJWJHSBP-UHFFFAOYSA-N
M.W :	181.24	Pubchem ID :	45099798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.25
TPSA :	61.18 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	-1.01
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	9.72 mg/ml ; 0.0536 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	18.9 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	16.3 mg/ml ; 0.0902 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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