1,3,5-Tris(4-aminophenyl)benzene

Introduction

CAS No. :	118727-34-7	MDL No. :	MFCD18207723
Formula :	C24H21N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHQSCKLPDVSEBJ-UHFFFAOYSA-N
M.W :	351.44	Pubchem ID :	12058813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	3.0
Molar Refractivity :	115.96
TPSA :	78.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00402 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00199 mg/ml ; 0.00000565 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.83
Solubility :	0.000000519 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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