3-Bromo-4-iodothiophene

Introduction

CAS No. :	73882-41-4	MDL No. :	MFCD18382466
Formula :	C4H2BrIS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIKCBCVSLGOBRF-UHFFFAOYSA-N
M.W :	288.93	Pubchem ID :	12624183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.74
TPSA :	28.24 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0281 mg/ml ; 0.0000972 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.2
Solubility :	0.184 mg/ml ; 0.000638 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0997 mg/ml ; 0.000345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

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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