2,4-Dichloro-3-iodopyridine

Introduction

CAS No. :	343781-36-2	MDL No. :	MFCD09033756
Formula :	C5H2Cl2IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OKXJLNYZTJLVJZ-UHFFFAOYSA-N
M.W :	273.89	Pubchem ID :	10636017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	46.97
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0288 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.257 mg/ml ; 0.000937 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.017 mg/ml ; 0.0000622 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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