(4S,4'S)-2,2'-(Cyclopentane-1,1-diyl)bis(4-(tert-butyl)-4,5-dihydrooxazole)

Introduction

CAS No. :	298693-03-5	MDL No. :	MFCD32201206
Formula :	C19H32N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGMVBTAYSGCATC-ZIAGYGMSSA-N
M.W :	320.47	Pubchem ID :	10639448
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.52
TPSA :	43.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.98
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	3.49
Log Po/w (SILICOS-IT) :	5.41
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0138 mg/ml ; 0.000043 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.00269 mg/ml ; 0.0000084 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0127 mg/ml ; 0.0000395 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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