(2-(Pyrrolidin-1-yl)pyridin-4-yl)methanamine

Introduction

CAS No. :	876316-38-0	MDL No. :	MFCD08435907
Formula :	C10H15N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNVQNNKKUNFIND-UHFFFAOYSA-N
M.W :	177.25	Pubchem ID :	16227951
Synonyms :		Chemical Name :	(2-(Pyrrolidin-1-yl)pyridin-4-yl)methanamine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.55
TPSA :	42.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.9 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	13.7 mg/ml ; 0.0775 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.544 mg/ml ; 0.00307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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