5-Fluoro-2-Nitrobenzoyl chloride

Introduction

CAS No. :	394-02-5	MDL No. :	MFCD11500776
Formula :	C7H3ClFNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHNJQRSDZABGBP-UHFFFAOYSA-N
M.W :	203.56	Pubchem ID :	15654868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.41
TPSA :	62.89 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.232 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0561 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.479 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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