1-(3-Aminophenyl)-3-methylimidazolidin-2-one

Introduction

CAS No. :	517918-82-0	MDL No. :	MFCD05864562
Formula :	C10H13N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BKKKYVAWUMMSGU-UHFFFAOYSA-N
M.W :	191.23	Pubchem ID :	40428296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.89
TPSA :	49.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.74 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	19.3 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.89 mg/ml ; 0.0151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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