6-Chloro-N-methyl-3-nitropyridin-2-amine

Introduction

CAS No. :	33742-70-0	MDL No. :	MFCD08460164
Formula :	C6H6ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XBUWSEJQFZDJAZ-UHFFFAOYSA-N
M.W :	187.58	Pubchem ID :	10750094
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.37
TPSA :	70.74 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.282 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0428 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.647 mg/ml ; 0.00345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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