126825-16-9 (S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid

Introduction

CAS No. :	126825-16-9	MDL No. :	MFCD01862863
Formula :	C22H27NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTZSKDKNNZPVMJ-SFHVURJKSA-N
M.W :	385.45	Pubchem ID :	2761555
Synonyms :		Chemical Name :	(S)-4-(4-(Benzyloxy)phenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.13
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 :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.02 mg/ml ; 0.000052 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00157 mg/ml ; 0.00000407 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000256 mg/ml ; 0.000000665 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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