13735-13-2 6-Bromothiochroman-4-one

Introduction

CAS No. :	13735-13-2	MDL No. :	MFCD05664869
Formula :	C9H7BrOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SBNPYDJTVGRDAA-UHFFFAOYSA-N
M.W :	243.12	Pubchem ID :	13953736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.94
TPSA :	42.37 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.106 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.172 mg/ml ; 0.000709 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.02 mg/ml ; 0.0000822 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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