3''-(tert-Butyl)-4'-(2-hydroxyethoxy)-4''-(pyrrolidin-1-yl)-[1,1':3',1''-terphenyl]-4-carboxylic aci

Introduction

CAS No. :	895542-09-3	MDL No. :	MFCD30481310
Formula :	C29H33NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFBCDACCJCDGBA-UHFFFAOYSA-N
M.W :	459.58	Pubchem ID :	11518241
Synonyms :	CD5789	Chemical Name :	3''-(tert-Butyl)-4'-(2-hydroxyethoxy)-4''-(pyrrolidin-1-yl)-[1,1':3',1''-terphenyl]-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.34
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.65
TPSA :	70.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	6.27
Log Po/w (WLOGP) :	5.61
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	6.04
Consensus Log Po/w :	5.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.5
Solubility :	0.000144 mg/ml ; 0.000000314 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.53
Solubility :	0.0000136 mg/ml ; 0.0000000297 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.3
Solubility :	0.0000023 mg/ml ; 0.000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.39

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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