tert-Butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate

Introduction

CAS No. :	252978-89-5	MDL No. :	MFCD04973301
Formula :	C17H23N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OEAMZRWFIQSVJQ-UHFFFAOYSA-N
M.W :	301.38	Pubchem ID :	22015386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.5
TPSA :	48.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0889 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0936 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0336 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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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