(S,S)-4,4'-Diisopropyl-4,5,4',5'-tetrahydro[2.2]bioxazolyl

Introduction

CAS No. :	131833-89-1	MDL No. :	MFCD32633535
Formula :	C12H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSZOYMBXNYZPFL-NXEZZACHSA-N
M.W :	224.30	Pubchem ID :	11147594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.76
TPSA :	43.18 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.554 mg/ml ; 0.00247 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.199 mg/ml ; 0.000887 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.18 mg/ml ; 0.00525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.43

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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