3-Butylisobenzofuran-1(3H)-one

Introduction

CAS No. :	6066-49-5	MDL No. :	MFCD01704513
Formula :	C12H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJXMNVQARNZTEE-UHFFFAOYSA-N
M.W :	190.24	Pubchem ID :	61361
Synonyms :	Butylphthalide;3-n-Butylphthalide;rac-3-n-butylphthalide.;NBP;N-butylphthalide;(±)-NBP;(±)-3-Butylphthalide;DL-3-n-Butylphthalide;3-n-Butylphathlide	Chemical Name :	3-Butylisobenzofuran-1(3H)-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.99
TPSA :	26.3 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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.238 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.186 mg/ml ; 0.000979 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0213 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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