Fmoc-D-Trp-OPfp

Introduction

CAS No. :	136554-94-4	MDL No. :	MFCD00155634
Formula :	C32H21F5N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	592.51	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.12
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	145.75
TPSA :	80.42 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	7.16
Log Po/w (WLOGP) :	9.02
Log Po/w (MLOGP) :	6.18
Log Po/w (SILICOS-IT) :	8.32
Consensus Log Po/w :	6.89

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.83
Solubility :	0.00000878 mg/ml ; 0.0000000148 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.67
Solubility :	0.00000127 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.27
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.6

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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