1-(1-Methyl-1H-indol-5-yl)-3-(pyridin-3-yl)urea hydrochloride

Introduction

CAS No. :	143797-62-0	MDL No. :	MFCD00913519
Formula :	C15H15ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGRYPUQJEDJLHC-UHFFFAOYSA-N
M.W :	302.76	Pubchem ID :	5311422
Synonyms :	SB-200646 (hydrochloride)	Chemical Name :	1-(1-Methyl-1H-indol-5-yl)-3-(pyridin-3-yl)urea hydrochloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.68
TPSA :	58.95 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.114 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.207 mg/ml ; 0.000683 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00274 mg/ml ; 0.00000904 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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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