1-Trityl-1H-imidazole

Introduction

CAS No. :	15469-97-3	MDL No. :	MFCD00229427
Formula :	C22H18N2	Boiling Point :	-
Linear Structure Formula :	(C6H5)3CC3H3N2	InChI Key :	NPZDCTUDQYGYQD-UHFFFAOYSA-N
M.W :	310.39	Pubchem ID :	618231
Synonyms :		Chemical Name :	1-Trityl-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.83
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00184 mg/ml ; 0.00000593 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00394 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.99
Solubility :	0.00000315 mg/ml ; 0.0000000102 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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