139592-37-3 (Fmoc-Cys-Otbu)2

Introduction

CAS No. :	139592-37-3	MDL No. :	MFCD28016692
Formula :	C44H48N2O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQCNHOFZFYLKLF-UWXQCODUSA-N
M.W :	796.99	Pubchem ID :	75487680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	56
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.36
Num. rotatable bonds :	21
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	220.97
TPSA :	179.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.68
Log Po/w (XLOGP3) :	8.45
Log Po/w (WLOGP) :	8.87
Log Po/w (MLOGP) :	4.83
Log Po/w (SILICOS-IT) :	8.05
Consensus Log Po/w :	6.98

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.04
Solubility :	0.000000734 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.1
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.65
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.87

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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