(4-Bromo-2-fluorophenyl)(methyl)sulfane

Introduction

CAS No. :	221030-79-1	MDL No. :	MFCD12756455
Formula :	C7H6BrFS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHOVMTICYSGLFD-UHFFFAOYSA-N
M.W :	221.09	Pubchem ID :	21934064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.82
TPSA :	25.3 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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0534 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0833 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0204 mg/ml ; 0.0000925 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P260	UN#:	N/A
Hazard Statements:	H319-H315-H335	Packing Group:	N/A
GHS Pictogram:

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