1172986-17-2 4-Amino-6-bromothiochroman 1,1-dioxide hydrochloride

Introduction

CAS No. :	1172986-17-2	MDL No. :	MFCD11616744
Formula :	C9H11BrClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WJWWQTOZSPMWQL-UHFFFAOYSA-N
M.W :	312.61	Pubchem ID :	44118323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.57
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.23 mg/ml ; 0.000737 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.577 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.121 mg/ml ; 0.000385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.35

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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