(2,2,8-Trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol

Introduction

CAS No. :	1136-52-3	MDL No. :	MFCD00233509
Formula :	C11H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZFIJMPIIQHVJD-UHFFFAOYSA-N
M.W :	209.24	Pubchem ID :	70818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.41
TPSA :	51.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.48 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	15.4 mg/ml ; 0.0737 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.189 mg/ml ; 0.000904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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