3-Fluorobenzamide

Introduction

CAS No. :	455-37-8	MDL No. :	MFCD00007983
Formula :	C7H6FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPIGHNIIXYSPKF-UHFFFAOYSA-N
M.W :	139.13	Pubchem ID :	68000
Synonyms :		Chemical Name :	3-Fluorobenzamide

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.49
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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.09 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	5.53 mg/ml ; 0.0398 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.804 mg/ml ; 0.00578 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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