36122-35-7 3-Phenylfuran-2,5-dione

Introduction

CAS No. :	36122-35-7	MDL No. :	MFCD00015472
Formula :	C10H6O3	Boiling Point :	No data available
Linear Structure Formula :	OCC(C6H5)CHCOO	InChI Key :	QZYCWJVSPFQUQC-UHFFFAOYSA-N
M.W :	174.15	Pubchem ID :	99174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.52
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.24 mg/ml ; 0.00714 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.63 mg/ml ; 0.00936 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.295 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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