(S)-4-(tert-Butyl)-2-(isoquinolin-1-yl)-4,5-dihydrooxazole

Introduction

CAS No. :	1402851-52-8	MDL No. :	MFCD32201195
Formula :	C16H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFSNGZCIVOUXHS-CYBMUJFWSA-N
M.W :	254.32	Pubchem ID :	71474923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.27
TPSA :	34.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0241 mg/ml ; 0.0000946 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0182 mg/ml ; 0.0000715 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00131 mg/ml ; 0.00000515 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

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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