tert-Butyl 4-(4-amino-1H-pyrazol-1-yl)piperidine-1-carboxylate

Introduction

CAS No. :	1029413-55-5	MDL No. :	MFCD10687120
Formula :	C13H22N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TVJWTRPGFVNAJI-UHFFFAOYSA-N
M.W :	266.34	Pubchem ID :	27281520
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.69
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.57
TPSA :	73.38 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.77 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	2.57 mg/ml ; 0.00964 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	9.54 mg/ml ; 0.0358 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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