204905-77-1 2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde

Introduction

CAS No. :	204905-77-1	MDL No. :	MFCD01651766
Formula :	C7H6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNVXYRDVJKJZTO-UHFFFAOYSA-N
M.W :	170.18	Pubchem ID :	3540090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	40.58
TPSA :	63.77 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.32 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.54 mg/ml ; 0.00907 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.89 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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