1034305-11-7|Benzo[b]thiophen-2-yl(5-bromo-2-fluorophenyl)methanol

Introduction

CAS No. :	1034305-11-7	MDL No. :	MFCD28347651
Formula :	C15H10BrFOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BUUJMMYEBTVSHQ-UHFFFAOYSA-N
M.W :	337.20	Pubchem ID :	59281673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.1
TPSA :	48.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	4.34
Log Po/w (SILICOS-IT) :	5.83
Consensus Log Po/w :	4.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00182 mg/ml ; 0.00000539 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00161 mg/ml ; 0.00000477 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.43
Solubility :	0.000124 mg/ml ; 0.000000369 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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

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