2,6-Bis((S)-4-phenyl-4,5-dihydrooxazol-2-yl)pyridine

Introduction

CAS No. :	174500-20-0	MDL No. :	MFCD01863586
Formula :	C23H19N3O2	Boiling Point :	-
Linear Structure Formula :	NC5H3(COCH2CH(C6H5)N)2	InChI Key :	HLHBIMJNCKZZQO-NHCUHLMSSA-N
M.W :	369.42	Pubchem ID :	7010100
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.33
TPSA :	56.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	5.45
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00522 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.86
Solubility :	0.00511 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.00000654 mg/ml ; 0.0000000177 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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