2-Chloro-5-nitropyridin-4-amine

Introduction

CAS No. :	2604-39-9	MDL No. :	MFCD09033797
Formula :	C5H4ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKWBEPUOVBMENG-UHFFFAOYSA-N
M.W :	173.56	Pubchem ID :	10910058
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 :	42.47
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.08 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.22 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	3.81 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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