2,3,5-Tribromo-4-methylthiophene

Introduction

CAS No. :	67869-13-0	MDL No. :	MFCD00130086
Formula :	C5H3Br3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTLNXOZXOZCNMX-UHFFFAOYSA-N
M.W :	334.85	Pubchem ID :	3017801
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.38
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	5.04
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.0017 mg/ml ; 0.00000508 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00311 mg/ml ; 0.00000929 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00881 mg/ml ; 0.0000263 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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