14575-84-9 Ammonium ((1R,3S,4S,7R)-3-bromo-1,7-dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl)methanesulfon

Introduction

CAS No. :	14575-84-9	MDL No. :	MFCD00167438
Formula :	C10H18BrNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	328.22	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.18
TPSA :	82.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.76
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	-3.02
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	76.2 mg/ml ; 0.232 mol/l
Class :	Very soluble
Log S (Ali) :	0.54
Solubility :	1140.0 mg/ml ; 3.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.844 mg/ml ; 0.00257 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.65

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

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