2,3-Dihydrobenzo[b][1,4]dioxine

Introduction

CAS No. :	493-09-4	MDL No. :	MFCD00006821
Formula :	C8H8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNBQRQQYDMDJAH-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	10301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.31
TPSA :	18.46 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.549 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.29 mg/ml ; 0.00945 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.545 mg/ml ; 0.004 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P273-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:
Hazard Statements:	H315-H319-H412-H227	Packing Group:
GHS Pictogram:

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