(R)-4-Isopropyl-2-(isoquinolin-1-yl)-4,5-dihydrooxazole

Introduction

CAS No. :	280755-83-1	MDL No. :	MFCD31568165
Formula :	C15H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMIXBHKYBIDFKX-ZDUSSCGKSA-N
M.W :	240.30	Pubchem ID :	10728756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.73
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0465 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0436 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.003 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

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

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