5,6-Dibromo-1,2-dihydroacenaphthylene

Introduction

CAS No. :	19190-91-1	MDL No. :	MFCD00191989
Formula :	C12H8Br2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UXSHNPXCELYWAW-UHFFFAOYSA-N
M.W :	312.00	Pubchem ID :	146477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.17
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.85
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	4.85
Log Po/w (SILICOS-IT) :	5.22
Consensus Log Po/w :	4.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00137 mg/ml ; 0.00000438 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.00813 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.000152 mg/ml ; 0.000000489 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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