N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-S-(tert-butylthio)-L-cysteine

Introduction

CAS No. :	73724-43-3	MDL No. :	MFCD00042617
Formula :	C22H25NO4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDUMTHLUTJOUML-IBGZPJMESA-N
M.W :	431.57	Pubchem ID :	16213190
Synonyms :		Chemical Name :	N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-S-(tert-butylthio)-L-cysteine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.62
TPSA :	126.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00533 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.73
Solubility :	0.000081 mg/ml ; 0.000000188 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000241 mg/ml ; 0.000000558 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.44

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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