2,6-Dichloro-4-iodopyridine

Introduction

CAS No. :	98027-84-0	MDL No. :	MFCD07368400
Formula :	C5H2Cl2IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGSKFMPSBUAUNE-UHFFFAOYSA-N
M.W :	273.89	Pubchem ID :	11737393
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0178 mg/ml ; 0.0000652 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.37
Solubility :	0.117 mg/ml ; 0.000426 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 :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P272-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319-H317	Packing Group:	N/A
GHS Pictogram:

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