3,6-Dibromo-4,5-difluorobenzene-1,2-diamine

Introduction

CAS No. :	1345627-73-7	MDL No. :	MFCD29918985
Formula :	C6H4Br2F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVQSLVCQGXUJQU-UHFFFAOYSA-N
M.W :	301.91	Pubchem ID :	89398323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.57
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.112 mg/ml ; 0.000371 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.412 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0354 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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