1-(4-Ethylphenyl)-3-(1H-indol-3-yl)urea

Introduction

CAS No. :	941987-60-6	MDL No. :	MFCD08026581
Formula :	C17H17N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJZDIKVQFMCLBE-UHFFFAOYSA-N
M.W :	279.34	Pubchem ID :	7616033
Synonyms :		Chemical Name :	1-(4-Ethylphenyl)-3-(1H-indol-3-yl)urea

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	86.79
TPSA :	56.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0337 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-4.29
Solubility :	0.0145 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000637 mg/ml ; 0.000000228 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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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