N,N',N''-Triphenyl-1,3,5-benzenetriamine

Introduction

CAS No. :	102664-66-4	MDL No. :	MFCD01463903
Formula :	C24H21N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMQHYGLEATWRFO-UHFFFAOYSA-N
M.W :	351.44	Pubchem ID :	227820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	3.0
Molar Refractivity :	115.07
TPSA :	36.09 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	6.55
Log Po/w (WLOGP) :	6.92
Log Po/w (MLOGP) :	5.0
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	5.22

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 :	0.000138 mg/ml ; 0.000000392 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.11
Solubility :	0.0000275 mg/ml ; 0.0000000783 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.06
Solubility :	0.0000000305 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.05

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

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