33016-47-6|1-Trityl-1H-imidazole-4-carbaldehyde

Introduction

CAS No. :	33016-47-6	MDL No. :	MFCD02179554
Formula :	C23H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQYLLBSWWRWWAY-UHFFFAOYSA-N
M.W :	338.40	Pubchem ID :	618233
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.22
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 :	Yes
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	4.54
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00241 mg/ml ; 0.00000711 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00311 mg/ml ; 0.00000919 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.93
Solubility :	0.00000401 mg/ml ; 0.0000000119 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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

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