1-(Piperidin-4-yl)-1H-indazole

Introduction

CAS No. :	170438-69-4	MDL No. :	MFCD11869994
Formula :	C12H15N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEODUXMQHQNEAM-UHFFFAOYSA-N
M.W :	201.27	Pubchem ID :	23014427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.83
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.676 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.92 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.101 mg/ml ; 0.000501 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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