tert-Butyl 4-(1H-indazol-6-yl)piperazine-1-carboxylate

Introduction

CAS No. :	744219-43-0	MDL No. :	MFCD11559043
Formula :	C16H22N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYKLCBVCBVKEDJ-UHFFFAOYSA-N
M.W :	302.37	Pubchem ID :	44242925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.29
TPSA :	61.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.179 mg/ml ; 0.000592 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.162 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0795 mg/ml ; 0.000263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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

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