2,3-Dihydrobenzo[b][1,4]dioxin-6-amine

Introduction

CAS No. :	22013-33-8	MDL No. :	MFCD00006824
Formula :	C8H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BZKOZYWGZKRTIB-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	89148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.72
TPSA :	44.48 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.08 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	7.14 mg/ml ; 0.0472 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.34 mg/ml ; 0.00887 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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