3-Bromo-4-pivalamidobenzoic acid

Introduction

CAS No. :	139058-18-7	MDL No. :	MFCD11113010
Formula :	C12H14BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAOQMMQCVVKTEJ-UHFFFAOYSA-N
M.W :	300.15	Pubchem ID :	15720409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.57
TPSA :	66.4 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.116 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0512 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0451 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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