3289-19-8 (2-Methyl-1,3-dioxolan-2-yl)methanamine

Introduction

CAS No. :	3289-19-8	MDL No. :	MFCD10698199
Formula :	C5H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BVVSUFVLGBJYOR-UHFFFAOYSA-N
M.W :	117.15	Pubchem ID :	12434663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	28.95
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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.04
Solubility :	127.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (Ali) :	0.4
Solubility :	292.0 mg/ml ; 2.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	32.3 mg/ml ; 0.275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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