3-Bromo-4-(1H-imidazol-1-yl)benzaldehyde

Introduction

CAS No. :	861932-08-3	MDL No. :	MFCD11656797
Formula :	C10H7BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MWRSHCXIXJNGGF-UHFFFAOYSA-N
M.W :	251.08	Pubchem ID :	53429590
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.65
TPSA :	34.89 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.252 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.65 mg/ml ; 0.00656 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0464 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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