(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid

Introduction

CAS No. :	232271-19-1	MDL No. :	MFCD09970400
Formula :	C24H21Cl2NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRSJLVGDSNWQBI-SFHVURJKSA-N
M.W :	474.33	Pubchem ID :	9912743
Synonyms :	SB 683698;MDK-1191;QJ-2620	Chemical Name :	(S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	123.75
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	3.94
Log Po/w (SILICOS-IT) :	5.54
Consensus Log Po/w :	4.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.14
Solubility :	0.000346 mg/ml ; 0.000000729 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.15
Solubility :	0.0000332 mg/ml ; 0.00000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.0000012 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.25

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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