(2-(Pyrrolidin-1-yl)pyridin-3-yl)methanamine hydrochloride

Introduction

CAS No. :	1588441-33-1	MDL No. :	MFCD26967957
Formula :	C10H16ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCVIPDQBXDCMCK-UHFFFAOYSA-N
M.W :	213.71	Pubchem ID :	71721345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	63.52
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.15 mg/ml ; 0.00537 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	2.39 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.656 mg/ml ; 0.00307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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