2-Bromo-5-propylthiophene

Introduction

CAS No. :	172319-75-4	MDL No. :	MFCD18436301
Formula :	C7H9BrS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AZMSRFANKVHIEG-UHFFFAOYSA-N
M.W :	205.12	Pubchem ID :	21801904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.6
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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0327 mg/ml ; 0.000159 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.016 mg/ml ; 0.0000779 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.039 mg/ml ; 0.00019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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