Fmoc-Gly-Opfp

Introduction

CAS No. :	86060-85-7	MDL No. :	MFCD00037641
Formula :	C23H14F5NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBSDTBJWUJIFBO-UHFFFAOYSA-N
M.W :	463.35	Pubchem ID :	2733282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.6
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	5.04
Log Po/w (WLOGP) :	6.93
Log Po/w (MLOGP) :	5.34
Log Po/w (SILICOS-IT) :	6.1
Consensus Log Po/w :	5.32

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.000799 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.14
Solubility :	0.000337 mg/ml ; 0.000000727 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.97
Solubility :	0.000000496 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.77

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:

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