2-Phenyl-1H-imidazole-4-carbaldehyde

Introduction

CAS No. :	68282-47-3	MDL No. :	MFCD00173729
Formula :	C10H8N2O	Boiling Point :	-
Linear Structure Formula :	H5C6(C3N2H2)CHO	InChI Key :	LFKJFIOTRHYONM-UHFFFAOYSA-N
M.W :	172.18	Pubchem ID :	3539090
Synonyms :

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 :	1.0
Molar Refractivity :	49.41
TPSA :	45.75 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.753 mg/ml ; 0.00437 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.4 mg/ml ; 0.00814 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0347 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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