5-Methyl-3-nitropyridin-2-amine

Introduction

CAS No. :	7598-26-7	MDL No. :	MFCD00047442
Formula :	C6H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZJKGRSJMFDIRPX-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	345644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.43
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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.86 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.63
Solubility :	0.361 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	5.85 mg/ml ; 0.0382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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