Methyl 1-benzhydrylazetidine-3-carboxylate

Introduction

CAS No. :	53871-06-0	MDL No. :	MFCD03407521
Formula :	C18H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CNJNDJUSCWVDNF-UHFFFAOYSA-N
M.W :	281.35	Pubchem ID :	2759842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.91
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0669 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.118 mg/ml ; 0.000419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.003 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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