2420-17-9 5-(4-Hydroxyphenyl)imidazolidine-2,4-dione

Introduction

CAS No. :	2420-17-9	MDL No. :	MFCD00044002
Formula :	C9H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMTNMIARZPDSDI-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	94233
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.15
TPSA :	78.43 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	-0.81
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	8.67 mg/ml ; 0.0451 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	9.59 mg/ml ; 0.0499 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.95 mg/ml ; 0.00494 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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