3-Amino-2-fluorobenzamide

Introduction

CAS No. :	1369948-83-3	MDL No. :	MFCD28722350
Formula :	C7H7FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILKBRROLHNYTQT-UHFFFAOYSA-N
M.W :	154.14	Pubchem ID :	22238323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.9
TPSA :	69.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.24 mg/ml ; 0.0535 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	9.06 mg/ml ; 0.0588 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	1.98 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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