tert-Butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate

Introduction

CAS No. :	154590-35-9	MDL No. :	MFCD08443960
Formula :	C15H22FN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IULXQAJBODFBAK-UHFFFAOYSA-N
M.W :	295.35	Pubchem ID :	16203630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.0
TPSA :	58.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.328 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.305 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.302 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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

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