(2S)-1-((3-Hydroxyadamantan-1-yl)glycyl)pyrrolidine-2-carbonitrile

Introduction

CAS No. :	274901-16-5	MDL No. :	MFCD08275142
Formula :	C17H25N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	303.40	Pubchem ID :	-
Synonyms :	LAF237;NVP-LAF 237;Zomelis;DSP 7238	Chemical Name :	(2S)-1-((3-Hydroxyadamantan-1-yl)glycyl)pyrrolidine-2-carbonitrile

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.18
TPSA :	76.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.95 mg/ml ; 0.00974 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	2.59 mg/ml ; 0.00855 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.58 mg/ml ; 0.0052 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.76

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