3-Bromo-2-(trifluoromethyl)thiophene

Introduction

CAS No. :	924818-17-7	MDL No. :	MFCD08437595
Formula :	C5H2BrF3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WAEYJGSTKDPCSW-UHFFFAOYSA-N
M.W :	231.03	Pubchem ID :	26596534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.02
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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0582 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0773 mg/ml ; 0.000335 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0895 mg/ml ; 0.000387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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