rel-2-(4-Chlorophenoxy)-2-methyl-N-((1S,2R)-5-(methylsulfonamido)adamantan-2-yl)propanamide

Introduction

CAS No. :	878489-28-2	MDL No. :	MFCD18086905
Formula :	C21H29ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSGIRCJRKSAODN-DJASPMHUSA-N
M.W :	440.98	Pubchem ID :	11575823
Synonyms :		Chemical Name :	rel-2-(4-Chlorophenoxy)-2-methyl-N-((1S,2R)-5-(methylsulfonamido)adamantan-2-yl)propanamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.74
TPSA :	92.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0175 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.02
Solubility :	0.00422 mg/ml ; 0.00000956 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.000963 mg/ml ; 0.00000218 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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