Fmoc-Cys(Et)-OH

Introduction

CAS No. :	200354-34-3	MDL No. :	MFCD00151921
Formula :	C20H21NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUXUHWHQQLGDQE-SFHVURJKSA-N
M.W :	371.45	Pubchem ID :	7015833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.38
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0223 mg/ml ; 0.00006 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00115 mg/ml ; 0.00000309 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000622 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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