1402838-08-7 2-(1-Trityl-4-imidazolyl)benzaldehyde

Introduction

CAS No. :	1402838-08-7	MDL No. :	MFCD29059355
Formula :	C29H22N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARCOTNOWDCVWJS-UHFFFAOYSA-N
M.W :	414.50	Pubchem ID :	89052871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.03
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.66
TPSA :	34.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	5.91
Log Po/w (WLOGP) :	6.2
Log Po/w (MLOGP) :	4.18
Log Po/w (SILICOS-IT) :	6.09
Consensus Log Po/w :	5.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.41
Solubility :	0.000162 mg/ml ; 0.000000391 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.42
Solubility :	0.000159 mg/ml ; 0.000000383 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.38
Solubility :	0.0000000172 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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