4-Chloro-1,2-difluorobenzene

Introduction

CAS No. :	696-02-6	MDL No. :	MFCD00042572
Formula :	C6H3ClF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPQMRQYYRSTBME-UHFFFAOYSA-N
M.W :	148.54	Pubchem ID :	136519
Synonyms :		Chemical Name :	4-Chloro-1,2-difluorobenzene

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.37
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.0991 mg/ml ; 0.000667 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.286 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0418 mg/ml ; 0.000281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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