1-(3-Methoxypropyl)piperidin-4-amine

Introduction

CAS No. :	179474-79-4	MDL No. :	MFCD11104531
Formula :	C9H20N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIXAJGFVNMKLML-UHFFFAOYSA-N
M.W :	172.27	Pubchem ID :	12088093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	53.87
TPSA :	38.49 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	34.3 mg/ml ; 0.199 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	60.7 mg/ml ; 0.352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	7.66 mg/ml ; 0.0445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2735
Hazard Statements:	H302-H312-H412-H314	Packing Group:	Ⅱ
GHS Pictogram:

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