40133-22-0 2-(4-Bromophenyl)thiophene

Introduction

CAS No. :	40133-22-0	MDL No. :	MFCD05664340
Formula :	C10H7BrS	Boiling Point :	-
Linear Structure Formula :	(BrC6H4)C4H3S	InChI Key :	XKOJJKOSNQXQGP-UHFFFAOYSA-N
M.W :	239.13	Pubchem ID :	7018298
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.46
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.0045 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00434 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00217 mg/ml ; 0.00000908 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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