2-Amino-1-(4-fluorophenyl)ethanone hydrochloride

Introduction

CAS No. :	456-00-8	MDL No. :	MFCD00193059
Formula :	C8H9ClFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KQROOJFZQSQJMM-UHFFFAOYSA-N
M.W :	189.61	Pubchem ID :	13290666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.27
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.02 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.42 mg/ml ; 0.00747 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.421 mg/ml ; 0.00222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

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

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