Fmoc-Valinol

Introduction

CAS No. :	160885-98-3	MDL No. :	MFCD00235961
Formula :	C20H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYMGENAMKAPEMT-LJQANCHMSA-N
M.W :	325.40	Pubchem ID :	688273
Synonyms :		Chemical Name :	Fmoc-Valinol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.18
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0235 mg/ml ; 0.0000723 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.0066 mg/ml ; 0.0000203 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000541 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.85

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