1,1:2,1-Terphenyl

Introduction

CAS No. :	84-15-1	MDL No. :	MFCD00003055
Formula :	C18H14	Boiling Point :	-
Linear Structure Formula :	C6H5C6H4C6H5	InChI Key :	OIAQMFOKAXHPNH-UHFFFAOYSA-N
M.W :	230.30	Pubchem ID :	6766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.31
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	6.03
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	6.08
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	5.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.000487 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.81
Solubility :	0.000358 mg/ml ; 0.00000155 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.0000084 mg/ml ; 0.0000000365 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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