3-(Piperazin-1-yl)-1H-indazole

Introduction

CAS No. :	131633-88-0	MDL No. :	MFCD00898832
Formula :	C11H14N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCNSJWYUKDBQNO-UHFFFAOYSA-N
M.W :	202.26	Pubchem ID :	14823445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.45
TPSA :	43.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.963 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	2.7 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0781 mg/ml ; 0.000386 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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