4-Nitrobenzo[d]thiazol-2-amine

Introduction

CAS No. :	6973-51-9	MDL No. :	MFCD00819610
Formula :	C7H5N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPYJFCKUPMJFHE-UHFFFAOYSA-N
M.W :	195.20	Pubchem ID :	238934
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 :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.419 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0273 mg/ml ; 0.00014 mol/l
Class :	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 :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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