2,3-Dihydrobenzo[b]furan

Introduction

CAS No. :	496-16-2	MDL No. :	MFCD00005855
Formula :	C8H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBEDSQVIWPRPAY-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	10329
Synonyms :	2,3-Dihydrobenzofuran	Chemical Name :	2,3-Dihydrobenzo[b]furan

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.79
TPSA :	9.23 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.45 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	1.3 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.276 mg/ml ; 0.0023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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