2-Methyl-5-(pyrrolidin-2-yl)pyridine

Introduction

CAS No. :	90872-72-3	MDL No. :	MFCD12024458
Formula :	C10H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZVVISVPTUREQN-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	12749684
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.19
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	5.03 mg/ml ; 0.031 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	35.0 mg/ml ; 0.216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0755 mg/ml ; 0.000466 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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