2-(N-Boc-Amino)-3-methylpyridine

Introduction

CAS No. :	138343-75-6	MDL No. :	MFCD03425358
Formula :	C11H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MJPLUXLNYQHWIU-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	11745848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.45
TPSA :	51.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.67 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.318 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0888 mg/ml ; 0.000427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317-H319	Packing Group:
GHS Pictogram:

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