1-Bromo-4-(propan-2-ylsulfanyl)benzene

Introduction

CAS No. :	70398-89-9	MDL No. :	MFCD20484423
Formula :	C9H11BrS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GXLZTSMJUOOUDW-UHFFFAOYSA-N
M.W :	231.15	Pubchem ID :	12521240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.48
TPSA :	25.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.92
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0224 mg/ml ; 0.0000967 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0164 mg/ml ; 0.0000707 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0149 mg/ml ; 0.0000646 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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