5-(Bromomethyl)benzo[b]thiophene

Introduction

CAS No. :	10133-22-9	MDL No. :	MFCD18451809
Formula :	C9H7BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOQVMHRXEHFCNW-UHFFFAOYSA-N
M.W :	227.12	Pubchem ID :	11160498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.66
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0231 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.038 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00563 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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