32703-79-0 5-(tert-Butyl)isobenzofuran-1,3-dione

Introduction

CAS No. :	32703-79-0	MDL No. :	MFCD00060127
Formula :	C12H12O3	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3CC6H3C2O3	InChI Key :	YLJYVKLZVHWUCT-UHFFFAOYSA-N
M.W :	204.22	Pubchem ID :	122930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.46
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.082 mg/ml ; 0.000402 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0285 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0425 mg/ml ; 0.000208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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