(R)-Piperidin-3-amine

Introduction

CAS No. :	127294-73-9	MDL No. :	MFCD03093369
Formula :	C5H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PEUGKEHLRUVPAN-RXMQYKEDSA-N
M.W :	100.16	Pubchem ID :	667606
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 :	2.0
Molar Refractivity :	33.46
TPSA :	38.05 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.59
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	81.5 mg/ml ; 0.814 mol/l
Class :	Very soluble
Log S (Ali) :	0.26
Solubility :	183.0 mg/ml ; 1.83 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	22.4 mg/ml ; 0.223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3259
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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