1022091-49-1 6-Bromo-5,7-difluoroquinoline

Introduction

CAS No. :	1022091-49-1	MDL No. :	MFCD12828677
Formula :	C9H4BrF2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUAWZZRBLJDTQC-UHFFFAOYSA-N
M.W :	244.04	Pubchem ID :	45108354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.36
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0335 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.234 mg/ml ; 0.000959 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00186 mg/ml ; 0.00000764 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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