5'-Methoxy-6'-(3-(pyrrolidin-1-yl)propoxy)spiro[cyclobutane-1,3'-indol]-2'-amine

Introduction

CAS No. :	1527503-11-2	MDL No. :	MFCD28133403
Formula :	C19H27N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKCDJTRMYWSXMC-UHFFFAOYSA-N
M.W :	329.44	Pubchem ID :	76285486
Synonyms :		Chemical Name :	5'-Methoxy-6'-(3-(pyrrolidin-1-yl)propoxy)spiro[cyclobutane-1,3'-indol]-2'-amine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.25
TPSA :	60.08 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.306 mg/ml ; 0.000928 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.291 mg/ml ; 0.000882 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00376 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.04

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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