1-(1-Methylpiperidin-4-yl)-1H-pyrazol-4-amine

Introduction

CAS No. :	1201935-36-5	MDL No. :	MFCD19704303
Formula :	C9H16N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSXZKGLWPRJOMM-UHFFFAOYSA-N
M.W :	180.25	Pubchem ID :	53302346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.63
TPSA :	47.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	11.2 mg/ml ; 0.062 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	46.1 mg/ml ; 0.256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	21.1 mg/ml ; 0.117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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