(S)-N-(2-(4-(tert-Butyl)-4,5-dihydrooxazol-2-yl)phenyl)-1-phenylmethanesulfonamide

Introduction

CAS No. :	784194-02-1	MDL No. :	MFCD30536247
Formula :	C20H24N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQHRAPQXHMIKDO-GOSISDBHSA-N
M.W :	372.48	Pubchem ID :	11474225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.73
TPSA :	76.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0144 mg/ml ; 0.0000386 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.004 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.82
Solubility :	0.0000559 mg/ml ; 0.00000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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