1-(4-Bromobenzyl)-2-butyl-4-chloro-1H-imidazole-5-carbaldehyde

Introduction

CAS No. :	143722-29-6	MDL No. :	MFCD18382199
Formula :	C15H16BrClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCAOUKIOMHLRBI-UHFFFAOYSA-N
M.W :	355.66	Pubchem ID :	9950557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.46
TPSA :	34.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.003 mg/ml ; 0.00000844 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00198 mg/ml ; 0.00000557 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.000175 mg/ml ; 0.000000493 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

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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