4-((5,5-Dimethyl-8-(p-tolyl)-5,6-dihydronaphthalen-2-yl)ethynyl)benzoic acid

Introduction

CAS No. :	171746-21-7	MDL No. :	MFCD00943817
Formula :	C28H24O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCEQLLNVRRTCKJ-UHFFFAOYSA-N
M.W :	392.49	Pubchem ID :	177238
Synonyms :		Chemical Name :	4-((5,5-Dimethyl-8-(p-tolyl)-5,6-dihydronaphthalen-2-yl)ethynyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.52
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.25
Log Po/w (XLOGP3) :	6.97
Log Po/w (WLOGP) :	6.29
Log Po/w (MLOGP) :	5.78
Log Po/w (SILICOS-IT) :	7.04
Consensus Log Po/w :	6.06

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.98
Solubility :	0.0000414 mg/ml ; 0.000000106 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.57
Solubility :	0.0000106 mg/ml ; 0.0000000271 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.83
Solubility :	0.000000586 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

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

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