5-(tert-Butyl)-1H-imidazole-4-carbaldehyde

Introduction

CAS No. :	714273-83-3	MDL No. :	MFCD14583325
Formula :	C8H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSTXHTKEZGSDNN-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	22055229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.25
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.63 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.13 mg/ml ; 0.0074 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.639 mg/ml ; 0.0042 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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