2-Chloro-6-nitrobenzo[d]thiazole

Introduction

CAS No. :	2407-11-6	MDL No. :	MFCD00022852
Formula :	C7H3ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUCSJGBXJBQHNI-UHFFFAOYSA-N
M.W :	214.63	Pubchem ID :	75476
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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0363 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (Ali) :	-4.93
Solubility :	0.00254 mg/ml ; 0.0000119 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 :	2.54

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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