2873-18-9 2-Bromo-5-chlorothiophene

Introduction

CAS No. :	2873-18-9	MDL No. :	MFCD00014523
Formula :	C4H2BrClS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFAJPWYXLYGUJU-UHFFFAOYSA-N
M.W :	197.48	Pubchem ID :	76133
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 :	37.03
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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0276 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0267 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.143 mg/ml ; 0.000726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332	Packing Group:	N/A
GHS Pictogram:

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