888504-27-6|Methyl 2-(2-(((benzyloxy)carbonyl)amino)propan-2-yl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydr

Introduction

CAS No. :	888504-27-6	MDL No. :	MFCD10698809
Formula :	C18H21N3O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SNDXNBICJATRDW-UHFFFAOYSA-N
M.W :	375.38	Pubchem ID :	54690598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.1
TPSA :	119.75 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.314 mg/ml ; 0.000837 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0481 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0334 mg/ml ; 0.0000889 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	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