Fmoc-Cys(Trt)-OPFP

Introduction

CAS No. :	115520-21-3	MDL No. :	MFCD00065639
Formula :	C43H30F5NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDAUCYDVXIPBDR-UMSFTDKQSA-N
M.W :	751.76	Pubchem ID :	11050947
Synonyms :		Chemical Name :	Fmoc-Cys(Trt)-OPFP

Physicochemical Properties

Num. heavy atoms :	54
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.12
Num. rotatable bonds :	14
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	195.14
TPSA :	89.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.11
Log Po/w (XLOGP3) :	10.4
Log Po/w (WLOGP) :	11.91
Log Po/w (MLOGP) :	8.35
Log Po/w (SILICOS-IT) :	10.88
Consensus Log Po/w :	9.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.62
Solubility :	0.0000000179 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.23
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.34
Solubility :	0.0 mg/ml ; 4.53e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.84

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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