N-Cyclopropylpiperidin-3-amine

Introduction

CAS No. :	1251083-96-1	MDL No. :	MFCD16066355
Formula :	C8H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMIGJHHQCUHNJJ-UHFFFAOYSA-N
M.W :	140.23	Pubchem ID :	53346648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.86
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	18.5 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	39.1 mg/ml ; 0.279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	2.72 mg/ml ; 0.0194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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