N-(4-Chlorophenyl)pivalamide

Introduction

CAS No. :	65854-91-3	MDL No. :	MFCD00095895
Formula :	C11H14ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZISMXMXCLUHGI-UHFFFAOYSA-N
M.W :	211.69	Pubchem ID :	182511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.93
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.253 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.278 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0124 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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