2-Bromo-5-(4-hexylphenyl)thiophene

Introduction

CAS No. :	934368-79-3	MDL No. :	MFCD30536724
Formula :	C16H19BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTSRFGPNESRZQO-UHFFFAOYSA-N
M.W :	323.29	Pubchem ID :	102408636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.46
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	7.25
Log Po/w (WLOGP) :	6.3
Log Po/w (MLOGP) :	5.2
Log Po/w (SILICOS-IT) :	7.12
Consensus Log Po/w :	5.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.47
Solubility :	0.00011 mg/ml ; 0.00000034 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.67
Solubility :	0.00000695 mg/ml ; 0.0000000215 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.42
Solubility :	0.0000122 mg/ml ; 0.0000000377 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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