2,2-Dimethyl-1,3-dioxan-5-amine

Introduction

CAS No. :	40137-24-4	MDL No. :	MFCD09056824
Formula :	C6H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADLFBRNPQMLXTQ-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	11768608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.76
TPSA :	44.48 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	56.0 mg/ml ; 0.427 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	126.0 mg/ml ; 0.959 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.61
Solubility :	32.3 mg/ml ; 0.247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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