132187-16-7 2-[(4R)-4,5-Dihydro-4-(1-methylethyl)-2-oxazolyl]pyridine

Introduction

CAS No. :	132187-16-7	MDL No. :	MFCD30541661
Formula :	C11H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAQJLSASJWIYMU-JTQLQIEISA-N
M.W :	190.24	Pubchem ID :	11824195
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.22
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.573 mg/ml ; 0.00301 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.684 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.114 mg/ml ; 0.000598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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

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