1-Aminopiperidine

Introduction

CAS No. :	2213-43-6	MDL No. :	MFCD00006489
Formula :	C5H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LWMPFIOTEAXAGV-UHFFFAOYSA-N
M.W :	100.16	Pubchem ID :	16658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.55
TPSA :	29.26 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.44

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 :	52.0 mg/ml ; 0.519 mol/l
Class :	Very soluble
Log S (Ali) :	0.12
Solubility :	134.0 mg/ml ; 1.33 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	68.3 mg/ml ; 0.682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P240-P241-P242-P210-P271-P243-P264-P270-P280-P303+P361+P353-P304+P340-P363-P305+P351+P338-P310-P330-P331-P370+P378-P403+P233-P501	UN#:	2920
Hazard Statements:	H226-H314-H302+H312+H332	Packing Group:	Ⅱ
GHS Pictogram:

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