2,2-Dimethoxypropan-1-amine

Introduction

CAS No. :	131713-50-3	MDL No. :	MFCD10698200
Formula :	C5H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJZOSFDKUBPWHD-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	14900207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.06
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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.03
Solubility :	129.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (Ali) :	0.2
Solubility :	189.0 mg/ml ; 1.58 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	32.3 mg/ml ; 0.271 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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

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