1,3-Dimethoxypropan-2-amine

Introduction

CAS No. :	78531-29-0	MDL No. :	MFCD04038441
Formula :	C5H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSZCUJHVOLGWBO-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	1514160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.03
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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.94
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.28
Solubility :	226.0 mg/ml ; 1.89 mol/l
Class :	Highly soluble
Log S (Ali) :	0.49
Solubility :	368.0 mg/ml ; 3.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	31.1 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P201-P261-P280-P310-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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