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

Introduction

CAS No. :	151670-69-8	MDL No. :	MFCD23704921
Formula :	C25H23N3O2	Boiling Point :	-
Linear Structure Formula :	NC5H3(COCH2CH(CH2C6H5)N)2	InChI Key :	ZBONTXCYJLVGLR-SFTDATJTSA-N
M.W :	397.47	Pubchem ID :	12177006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.95
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	6.21
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00233 mg/ml ; 0.00000587 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00134 mg/ml ; 0.00000338 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.54
Solubility :	0.00000115 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.5

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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