2-Bromo-5-nitrothiophene

Introduction

CAS No. :	13195-50-1	MDL No. :	MFCD00022493
Formula :	C4H2BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZPNFMDYBAQDFDY-UHFFFAOYSA-N
M.W :	208.03	Pubchem ID :	83222
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.122 mg/ml ; 0.000585 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0207 mg/ml ; 0.0000996 mol/l
Class :	Moderately 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 :	2.64

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

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