4,4'-Dichloro-3,3'-bipyridine

Introduction

CAS No. :	27353-36-2	MDL No. :	MFCD00137931
Formula :	C10H6Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZOAQFXNDAZYAPH-UHFFFAOYSA-N
M.W :	225.07	Pubchem ID :	13319520
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.49
TPSA :	25.78 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0746 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.316 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.000878 mg/ml ; 0.0000039 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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