1-Chloro-2,3-difluorobenzene

Introduction

CAS No. :	36556-47-5	MDL No. :	MFCD04112584
Formula :	C6H3ClF2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZBNCSBMIRFHJEL-UHFFFAOYSA-N
M.W :	148.54	Pubchem ID :	2782762
Synonyms :

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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.153 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.585 mg/ml ; 0.00394 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 :	1.71

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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