Dimethyl 4,4'-disulfanediyl(2S,2'S)-bis(2-((tert-butoxycarbonyl)amino)butanoate)

Introduction

CAS No. :	144373-70-6	MDL No. :	MFCD31803853
Formula :	C20H36N2O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXVFCNHFBRIZNT-KBPBESRZSA-N
M.W :	496.64	Pubchem ID :	10345744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	19
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.03
TPSA :	179.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.151 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (Ali) :	-6.38
Solubility :	0.000207 mg/ml ; 0.000000418 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0993 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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