4-Iodo-1-trityl-1H-imidazole

Introduction

CAS No. :	96797-15-8	MDL No. :	MFCD02179542
Formula :	C22H17IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DXJZJYPLPZEYBH-UHFFFAOYSA-N
M.W :	436.29	Pubchem ID :	618252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
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 :	109.55
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	5.33
Log Po/w (MLOGP) :	4.59
Log Po/w (SILICOS-IT) :	5.3
Consensus Log Po/w :	4.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.41
Solubility :	0.000171 mg/ml ; 0.000000391 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.6
Solubility :	0.00109 mg/ml ; 0.0000025 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.85
Solubility :	0.000000621 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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