1,2-Dibromo-4,5-difluorobenzene

Introduction

CAS No. :	64695-78-9	MDL No. :	MFCD00009890
Formula :	C6H2Br2F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTEZQWOKRHOKDG-UHFFFAOYSA-N
M.W :	271.88	Pubchem ID :	94949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	41.76
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0182 mg/ml ; 0.0000669 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.18
Solubility :	0.178 mg/ml ; 0.000656 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00595 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	3
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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