Fmoc-D-Cys(Trt)-OH

Introduction

CAS No. :	167015-11-4	MDL No. :	MFCD00151922
Formula :	C37H31NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLBPUVPNPAJWHZ-UUWRZZSWSA-N
M.W :	585.71	Pubchem ID :	7168037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.14
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	170.91
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	8.01
Log Po/w (WLOGP) :	7.6
Log Po/w (MLOGP) :	5.5
Log Po/w (SILICOS-IT) :	7.14
Consensus Log Po/w :	6.4

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-8.24
Solubility :	0.00000336 mg/ml ; 0.0000000057 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.98
Solubility :	0.000000061 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.36
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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