2,3-Dimethylpyridine

Introduction

CAS No. :	583-61-9	MDL No. :	MFCD00009605
Formula :	C7H9N	Boiling Point :	-
Linear Structure Formula :	NC5H3(CH3)2	InChI Key :	HPYNZHMRTTWQTB-UHFFFAOYSA-N
M.W :	107.15	Pubchem ID :	11420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.17
TPSA :	12.89 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	0.891 mg/ml ; 0.00832 mol/l
Class :	Soluble
Log S (Ali) :	-1.5
Solubility :	3.37 mg/ml ; 0.0314 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.199 mg/ml ; 0.00186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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