3-(Piperidin-1-yl)propan-1-amine

Introduction

CAS No. :	3529-08-6	MDL No. :	MFCD00023784
Formula :	C8H18N2	Boiling Point :	-
Linear Structure Formula :	H2N(CH2)3NC5H10	InChI Key :	JMUCXULQKPWSTJ-UHFFFAOYSA-N
M.W :	142.24	Pubchem ID :	19049
Synonyms :		Chemical Name :	3-(Piperidin-1-yl)propan-1-amine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.97
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	19.7 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	27.4 mg/ml ; 0.192 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	5.24 mg/ml ; 0.0368 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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