4-Bromo-2-naphthaldehyde

Introduction

CAS No. :	874357-11-6	MDL No. :	MFCD18410725
Formula :	C11H7BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXBWXFQJIKOIKO-UHFFFAOYSA-N
M.W :	235.08	Pubchem ID :	54338128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.04
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0613 mg/ml ; 0.000261 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.335 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00309 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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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