3-((2S,3R)-2-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl)propanoic acid

Introduction

CAS No. :	204589-82-2	MDL No. :	MFCD13194800
Formula :	C25H22FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOJPXOLPAHAPAQ-ISKFKSNPSA-N
M.W :	419.45	Pubchem ID :	10669746
Synonyms :		Chemical Name :	3-((2S,3R)-2-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.09
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.54
Log Po/w (MLOGP) :	4.5
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	4.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00602 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00353 mg/ml ; 0.00000842 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000122 mg/ml ; 0.000000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.31

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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