7300-91-6 1-(4-Hydroxyphenyl)-1H-pyrrole-2,5-dione

Introduction

CAS No. :	7300-91-6	MDL No. :	MFCD00129167
Formula :	C10H7NO3	Boiling Point :	No data available
Linear Structure Formula :	C4H2NO2C6H4OH	InChI Key :	-
M.W :	189.17	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.03
TPSA :	57.61 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.57 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.73 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	4.99 mg/ml ; 0.0264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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