4-(2-Nitrophenyl)thiazole-2-amine

Introduction

CAS No. :	90323-06-1	MDL No. :	MFCD02352318
Formula :	C9H7N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJERKMNYIBNFTE-UHFFFAOYSA-N
M.W :	221.24	Pubchem ID :	595779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.78
TPSA :	112.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.251 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0175 mg/ml ; 0.0000789 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.32 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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