Fmoc-N(Hmb)-Gly-OH

Introduction

CAS No. :	148515-78-0	MDL No. :	MFCD06796005
Formula :	C25H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFNQJVQTVYXPFN-UHFFFAOYSA-N
M.W :	433.45	Pubchem ID :	39847165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.27
TPSA :	96.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00629 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.000922 mg/ml ; 0.00000213 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.000128 mg/ml ; 0.000000294 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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