3,5-Dichloropyridine

Introduction

CAS No. :	2457-47-8	MDL No. :	MFCD00006376
Formula :	C5H3Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPGHPGAUFIJVJF-UHFFFAOYSA-N
M.W :	147.99	Pubchem ID :	17153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.26
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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.176 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.492 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.0859 mg/ml ; 0.000581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P305+P351+P338-P309+P311-P302+P352	UN#:	2811
Hazard Statements:	H311-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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