877399-50-3|tert-Butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate

Introduction

CAS No. :	877399-50-3	MDL No. :	MFCD09831980
Formula :	C13H20BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYNZAVDBHAQODX-UHFFFAOYSA-N
M.W :	330.22	Pubchem ID :	45480278
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 :	0.0
Molar Refractivity :	80.86
TPSA :	47.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.186 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.414 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.776 mg/ml ; 0.00235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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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