(3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-(3-(4-fluorophenyl)-3-oxopropyl)azetidin-2-one

Introduction

CAS No. :	190595-65-4	MDL No. :	MFCD13185976
Formula :	C31H25F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVYNXBNCXPJQCW-PQHLKRTFSA-N
M.W :	497.53	Pubchem ID :	10720110
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.16
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	141.19
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.47
Log Po/w (XLOGP3) :	5.89
Log Po/w (WLOGP) :	6.89
Log Po/w (MLOGP) :	5.84
Log Po/w (SILICOS-IT) :	7.04
Consensus Log Po/w :	6.03

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.52
Solubility :	0.00015 mg/ml ; 0.000000301 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.64
Solubility :	0.000113 mg/ml ; 0.000000228 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.83
Solubility :	0.0000000074 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine