Ethyl 4-amino-3,5-difluorobenzoate

Introduction

CAS No. :	1415920-00-1	MDL No. :	MFCD28678682
Formula :	C9H9F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGZIYSCSHHUVHZ-UHFFFAOYSA-N
M.W :	201.17	Pubchem ID :	90041574
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.85
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.13 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.853 mg/ml ; 0.00424 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.166 mg/ml ; 0.000826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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