Methyl 1,4-Benzodioxan-6-carboxylate

Introduction

CAS No. :	20197-75-5	MDL No. :	MFCD01544907
Formula :	C10H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYUXWAIDEGEMEE-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	3802178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.59
TPSA :	44.76 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	4.53 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	13.6 mg/ml ; 0.0699 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.601 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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