2,6-Diethylpyridine

Introduction

CAS No. :	935-28-4	MDL No. :	MFCD00049215
Formula :	C9H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHTDCOSHHMXZNE-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	136745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.78
TPSA :	12.89 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.357 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.494 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0359 mg/ml ; 0.000265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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