2-Chloro-3,4-dimethylpyridine

Introduction

CAS No. :	72093-11-9	MDL No. :	MFCD16610314
Formula :	C7H8ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYULJNAYJIWKQA-UHFFFAOYSA-N
M.W :	141.60	Pubchem ID :	12508373
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	39.18
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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.219 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.494 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0578 mg/ml ; 0.000408 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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