(R)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methanamine

Introduction

CAS No. :	103883-30-3	MDL No. :	MFCD02262087
Formula :	C6H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXOYWCSTHVTLOW-RXMQYKEDSA-N
M.W :	131.17	Pubchem ID :	10154073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
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) :	1.85
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	65.2 mg/ml ; 0.497 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) :	-0.73
Solubility :	24.3 mg/ml ; 0.185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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