5918-93-4 1,3-Dihydroimidazol-2-one

Introduction

CAS No. :	5918-93-4	MDL No. :	MFCD00040252
Formula :	C3H4N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AICIYIDUYNFPRY-UHFFFAOYSA-N
M.W :	84.08	Pubchem ID :	22208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	21.41
TPSA :	48.65 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	-0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	30.8 mg/ml ; 0.366 mol/l
Class :	Very soluble
Log S (Ali) :	0.32
Solubility :	175.0 mg/ml ; 2.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	7.81 mg/ml ; 0.0929 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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