(4-(2-Hydroxy-2-methylpropyl)piperidin-1-yl)(5-methoxy-1H-indol-2-yl)methanone

Introduction

CAS No. :	1126084-37-4	MDL No. :	MFCD30532740
Formula :	C19H26N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXSCPDKUZWPWFR-UHFFFAOYSA-N
M.W :	330.42	Pubchem ID :	25210792
Synonyms :		Chemical Name :	(4-(2-Hydroxy-2-methylpropyl)piperidin-1-yl)(5-methoxy-1H-indol-2-yl)methanone

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.34
TPSA :	65.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0772 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.043 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0109 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

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

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