5-Nitrobenzo[d]thiazol-2-amine

Introduction

CAS No. :	73458-39-6	MDL No. :	MFCD00160073
Formula :	C7H5N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FISVWAMPAATJLP-UHFFFAOYSA-N
M.W :	195.20	Pubchem ID :	2754759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.85
TPSA :	112.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.291 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.015 mg/ml ; 0.0000771 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.97 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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