((1S,3S,4S)-3-Bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid hydrate

Introduction

CAS No. :	209736-59-4	MDL No. :	MFCD00167452
Formula :	C10H17BrO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQZLIPHNDCFLPR-OFVIFIGMSA-N
M.W :	329.21	Pubchem ID :	71306285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.09
TPSA :	89.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.92 mg/ml ; 0.00583 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.98 mg/ml ; 0.00602 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.846 mg/ml ; 0.00257 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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