2-(Dimethylamino)acetaldehyde sulfite

Introduction

CAS No. :	1413945-87-5	MDL No. :	MFCD28139076
Formula :	C4H11NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XALXJVVARIGVBA-UHFFFAOYSA-N
M.W :	169.20	Pubchem ID :	73554240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.97
TPSA :	97.05 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.13
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-1.78
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	-0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	77.1 mg/ml ; 0.456 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	21.1 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	97.4 mg/ml ; 0.575 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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