2-Chloro-3-iodo-5-nitropyridine

Introduction

CAS No. :	25391-60-0	MDL No. :	MFCD12028701
Formula :	C5H2ClIN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUMMEUQAQSZVOD-UHFFFAOYSA-N
M.W :	284.44	Pubchem ID :	11140639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.79
TPSA :	58.71 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.118 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.197 mg/ml ; 0.000691 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.307 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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