2-(4-((3,5-Dimethoxy-4-methyl-N-(3-phenylpropyl)benzamido)methyl)phenyl)acetic acid

Introduction

CAS No. :	638132-34-0	MDL No. :	MFCD30534399
Formula :	C28H31NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGABOZPQOOZAOI-UHFFFAOYSA-N
M.W :	461.55	Pubchem ID :	66775043
Synonyms :		Chemical Name :	2-(4-((3,5-Dimethoxy-4-methyl-N-(3-phenylpropyl)benzamido)methyl)phenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.42
TPSA :	76.07 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 :	Yes
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	5.72
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.00173 mg/ml ; 0.00000375 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.3
Solubility :	0.000234 mg/ml ; 0.000000506 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.62
Solubility :	0.00000111 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.99

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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