1-(Piperidin-4-yl)-1H-indole

Introduction

CAS No. :	118511-81-2	MDL No. :	MFCD07364487
Formula :	C13H16N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RQEDXUKWSYJDPG-UHFFFAOYSA-N
M.W :	200.28	Pubchem ID :	14090755
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.03
TPSA :	16.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.129 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.347 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0426 mg/ml ; 0.000213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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