N-(3-Hydroxyphenyl)pivalamide

Introduction

CAS No. :	75151-82-5	MDL No. :	MFCD02673565
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICMIOUKQLCKMHC-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	4186956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.94
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.612 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.308 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.178 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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