127404-22-2 3-(1-Imidazolyl)benzaldehyde

Introduction

CAS No. :	127404-22-2	MDL No. :	MFCD09836178
Formula :	C10H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CGTQCZGDVDTRDI-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	15650408
Synonyms :		Chemical Name :	3-(1-Imidazolyl)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	13
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 :	48.95
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.33 mg/ml ; 0.0077 mol/l
Class :	Soluble
Log S (Ali) :	-1.46
Solubility :	6.02 mg/ml ; 0.035 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.232 mg/ml ; 0.00135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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

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