3-Chloro-2-fluorobenzamide

Introduction

CAS No. :	104326-94-5	MDL No. :	MFCD00042205
Formula :	C7H5ClFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KGTCFPJGIYHDRZ-UHFFFAOYSA-N
M.W :	173.57	Pubchem ID :	517842
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 :	1.0
Molar Refractivity :	39.5
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.05 mg/ml ; 0.00606 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.57 mg/ml ; 0.00904 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.23 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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