N1-Hydroxy-N3-phenethylisophthalamide

Introduction

CAS No. :	1440209-96-0	MDL No. :	MFCD26383435
Formula :	C16H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIHKWEQJEDRIFS-UHFFFAOYSA-N
M.W :	284.31	Pubchem ID :	71680913
Synonyms :		Chemical Name :	N1-Hydroxy-N3-phenethylisophthalamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	77.65
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.466 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.175 mg/ml ; 0.000615 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00204 mg/ml ; 0.00000716 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

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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