2-Chloro-5-nitrothiazole

Introduction

CAS No. :	3034-47-7	MDL No. :	MFCD09743979
Formula :	C3HClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	USOMXSLAPRWFCV-UHFFFAOYSA-N
M.W :	164.57	Pubchem ID :	12542663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.95
TPSA :	86.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.46 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0415 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	8.6 mg/ml ; 0.0522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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