4-Methyl-5-nitropyridin-2-amine

Introduction

CAS No. :	21901-40-6	MDL No. :	MFCD00010692
Formula :	C6H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	153.14	Pubchem ID :	-
Synonyms :	2-Amino-5-nitro-4-picoline

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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.14 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.34 mg/ml ; 0.00877 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 :	2.05

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

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