7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde

Introduction

CAS No. :	852054-42-3	MDL No. :	MFCD08690306
Formula :	C7H5BrO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEKBJVHBVICUOZ-UHFFFAOYSA-N
M.W :	249.08	Pubchem ID :	11391008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.28
TPSA :	63.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.264 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.193 mg/ml ; 0.000774 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.779 mg/ml ; 0.00313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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