(2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)methanol

Introduction

CAS No. :	615568-23-5	MDL No. :	MFCD17676883
Formula :	C8H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLKMUCAACLOULA-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	21873716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.23
TPSA :	51.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	10.3 mg/ml ; 0.0614 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	34.4 mg/ml ; 0.206 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.21 mg/ml ; 0.0132 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:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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