N-(4-Bromophenethyl)isobutyramide

Introduction

CAS No. :	304664-15-1	MDL No. :	MFCD01325779
Formula :	C12H16BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTDGAIPQPGLUBF-UHFFFAOYSA-N
M.W :	270.17	Pubchem ID :	3736669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.14
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0824 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0827 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00354 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.46

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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