5'-Phenyl-[1,1':3',1''-terphenyl]-4-amine

Introduction

CAS No. :	343239-58-7	MDL No. :	MFCD22581309
Formula :	C24H19N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSSVJLBZMVKSHM-UHFFFAOYSA-N
M.W :	321.41	Pubchem ID :	72710427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.15
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	6.11
Log Po/w (WLOGP) :	6.28
Log Po/w (MLOGP) :	5.47
Log Po/w (SILICOS-IT) :	5.94
Consensus Log Po/w :	5.4

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.19
Solubility :	0.000205 mg/ml ; 0.000000639 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.44
Solubility :	0.000117 mg/ml ; 0.000000365 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.57
Solubility :	0.0000000871 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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