(S)-3-(3'-Chloro-[1,1'-biphenyl]-4-yl)-2-(((S)-1-ethoxy-1-oxopropan-2-yl)amino)propanoic acid

Introduction

CAS No. :	1308256-94-1	MDL No. :	MFCD29044895
Formula :	C20H22ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWYAUIUPDMSWJH-UGSOOPFHSA-N
M.W :	375.85	Pubchem ID :	58280516
Synonyms :		Chemical Name :	(S)-3-(3'-Chloro-[1,1'-biphenyl]-4-yl)-2-(((S)-1-ethoxy-1-oxopropan-2-yl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.36
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	2.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.236 mg/ml ; 0.000627 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.208 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000203 mg/ml ; 0.00000054 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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