1435-48-9|2,4-Dichloro-1-fluorobenzene

Introduction

CAS No. :	1435-48-9	MDL No. :	MFCD00000580
Formula :	C6H3Cl2F	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDJZCCWUSOZUQG-UHFFFAOYSA-N
M.W :	164.99	Pubchem ID :	123112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.42
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0547 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.148 mg/ml ; 0.000895 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0208 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	3
Precautionary Statements:	P273	UN#:	1993
Hazard Statements:	H225-H302-H315-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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