4-Bromo-2-nitrothiophene

Introduction

CAS No. :	85598-49-8	MDL No. :	MFCD07636485
Formula :	C4H2BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIUDHAXXFFPBFD-UHFFFAOYSA-N
M.W :	208.03	Pubchem ID :	26793490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.84
TPSA :	74.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.197 mg/ml ; 0.000945 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0456 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.58 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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

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