2-(4-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)(2,4-dimethoxyphenyl)methyl)phenoxy)acetic acid

Introduction

CAS No. :	126828-35-1	MDL No. :	MFCD00153509
Formula :	C32H29NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPMGJEMWPQOACJ-UHFFFAOYSA-N
M.W :	539.58	Pubchem ID :	2761459
Synonyms :		Chemical Name :	2-(4-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)(2,4-dimethoxyphenyl)methyl)phenoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	148.81
TPSA :	103.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.19
Log Po/w (XLOGP3) :	5.76
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	4.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.47
Solubility :	0.000184 mg/ml ; 0.000000342 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.7
Solubility :	0.0000108 mg/ml ; 0.00000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.73
Solubility :	0.0000000998 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.65

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

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