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

Introduction

CAS No. :	292625-77-5	MDL No. :	MFCD32640806
Formula :	C35H27N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMYDLHVQRYQCDL-UYEZAFAQSA-N
M.W :	521.61	Pubchem ID :	15471881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	163.31
TPSA :	56.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	7.04
Log Po/w (WLOGP) :	5.54
Log Po/w (MLOGP) :	5.27
Log Po/w (SILICOS-IT) :	7.62
Consensus Log Po/w :	5.94

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.67
Solubility :	0.0000112 mg/ml ; 0.0000000215 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.03
Solubility :	0.00000482 mg/ml ; 0.0000000092 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.17
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.5

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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