7,8-Dibromo-2-chloro-9-methyl-5,6-dihydro-4H-imidazo[4,5,1-ij]quinoline

Introduction

CAS No. :	1609452-31-4	MDL No. :	MFCD28404968
Formula :	C11H9Br2ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCPVHUCVSRAENP-UHFFFAOYSA-N
M.W :	364.46	Pubchem ID :	90142467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.03
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	4.11
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.0017 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00995 mg/ml ; 0.0000273 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000974 mg/ml ; 0.00000267 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.41

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

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