6-Bromoquinoline-3-carbaldehyde

Introduction

CAS No. :	1196155-68-6	MDL No. :	MFCD13190233
Formula :	C10H6BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCHCYMZZDAUVQB-UHFFFAOYSA-N
M.W :	236.07	Pubchem ID :	53465783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.83
TPSA :	29.96 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0653 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.203 mg/ml ; 0.000861 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00733 mg/ml ; 0.000031 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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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