(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanamine

Introduction

CAS No. :	4442-59-5	MDL No. :	MFCD00203985
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHNURUNMNRSGRO-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	15053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.83
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.72 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	8.79 mg/ml ; 0.0532 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.959 mg/ml ; 0.00581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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