168683-02-1 (1S,4R)-Methyl 4-((tert-butoxycarbonyl)amino)cyclopent-2-enecarboxylate

Introduction

CAS No. :	168683-02-1	MDL No. :	MFCD02259716
Formula :	C12H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKLDTKMTZPXEAZ-BDAKNGLRSA-N
M.W :	241.28	Pubchem ID :	9964776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.01
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.8 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-2.55
Solubility :	0.683 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	10.2 mg/ml ; 0.0424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-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