5-Iodo-3-nitropyridin-2-amine

Introduction

CAS No. :	25391-57-5	MDL No. :	MFCD04038464
Formula :	C5H4IN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDJUWRHSXKZSOJ-UHFFFAOYSA-N
M.W :	265.01	Pubchem ID :	3384468
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 :	1.0
Molar Refractivity :	50.18
TPSA :	84.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.435 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.32 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	2.66 mg/ml ; 0.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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