2-Chloro-7-nitrobenzo[d]thiazole

Introduction

CAS No. :	2942-22-5	MDL No. :	MFCD09749259
Formula :	C7H3ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QJZBFYGAHQZGHF-UHFFFAOYSA-N
M.W :	214.63	Pubchem ID :	45077775
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 :	0.0
Molar Refractivity :	53.45
TPSA :	86.95 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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0522 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (Ali) :	-4.67
Solubility :	0.00462 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.228 mg/ml ; 0.00106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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