1228690-37-6 (R)-1-Phenylethyl (5-(4-bromophenyl)-3-methylisoxazol-4-yl)carbamate

Introduction

CAS No. :	1228690-37-6	MDL No. :	MFCD25977339
Formula :	C19H17BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIZLYJGOEIDGMD-CYBMUJFWSA-N
M.W :	401.25	Pubchem ID :	66660383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.16
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.69
TPSA :	64.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00186 mg/ml ; 0.00000465 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.000846 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.61
Solubility :	0.00000987 mg/ml ; 0.0000000246 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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