(S)-2-Amino-3-(4-((5-amino-2-phenylbenzo[d]oxazol-7-yl)methoxy)-3,5-dichlorophenyl)propanoic acid

Introduction

CAS No. :	1037592-40-7	MDL No. :	MFCD30534398
Formula :	C23H19Cl2N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNRZJPQTMQZBCE-SFHVURJKSA-N
M.W :	472.32	Pubchem ID :	24853505
Synonyms :	KYT-0353;Nanvuranlat;JPH-203SBECD	Chemical Name :	(S)-2-Amino-3-(4-((5-amino-2-phenylbenzo[d]oxazol-7-yl)methoxy)-3,5-dichlorophenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.13
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.91
TPSA :	124.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0347 mg/ml ; 0.0000735 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.0198 mg/ml ; 0.0000419 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.29
Solubility :	0.00000244 mg/ml ; 0.0000000052 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.94

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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