4,4',4''-Nitrilotribenzaldehyde

Introduction

CAS No. :	119001-43-3	MDL No. :	MFCD08276437
Formula :	C21H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOXHQRNDWBRUOL-UHFFFAOYSA-N
M.W :	329.35	Pubchem ID :	231956
Synonyms :		Chemical Name :	4,4',4''-Nitrilotribenzaldehyde

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.29
TPSA :	54.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	4.59
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0183 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.0138 mg/ml ; 0.0000418 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000852 mg/ml ; 0.000000259 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H317-H413	Packing Group:
GHS Pictogram:

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