2-Chloro-1,3-difluoro-4-nitrobenzene

Introduction

CAS No. :	3847-58-3	MDL No. :	MFCD00042201
Formula :	C6H2ClF2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTVBVNKEMCGZDF-UHFFFAOYSA-N
M.W :	193.54	Pubchem ID :	223080
Synonyms :		Chemical Name :	2-Chloro-1,3-difluoro-4-nitrobenzene

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.19
TPSA :	45.82 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.208 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.125 mg/ml ; 0.000645 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.214 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P273-P272-P260-P270-P264-P280-P391-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314-H317-H410	Packing Group:	Ⅱ
GHS Pictogram:

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