4,4''-Dimethyl-5'-(p-tolyl)-1,1':3',1''-terphenyl

Introduction

CAS No. :	50446-43-0	MDL No. :	MFCD00192798
Formula :	C27H24	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XMGRUKCVUYLTKU-UHFFFAOYSA-N
M.W :	348.48	Pubchem ID :	504157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	117.65
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	7.89
Log Po/w (WLOGP) :	7.61
Log Po/w (MLOGP) :	7.8
Log Po/w (SILICOS-IT) :	8.21
Consensus Log Po/w :	7.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.43
Solubility :	0.0000129 mg/ml ; 0.0000000371 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.74
Solubility :	0.00000636 mg/ml ; 0.0000000183 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.07
Solubility :	0.000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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