1-(2-Amino-4,6-difluorophenyl)ethanone

Introduction

CAS No. :	1632285-92-7	MDL No. :	MFCD27923708
Formula :	C8H7F2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJKCNBKIGYNVKB-UHFFFAOYSA-N
M.W :	171.14	Pubchem ID :	72710332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.96
TPSA :	43.09 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.933 mg/ml ; 0.00545 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.08 mg/ml ; 0.00632 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.202 mg/ml ; 0.00118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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