(2R,2'R)-Di-tert-butyl 3,3'-disulfanediylbis(2-aminopropanoate) dihydrochloride

Introduction

CAS No. :	38261-78-8	MDL No. :	MFCD00237452
Formula :	C14H30Cl2N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEFUTIQOPVMOJQ-BZDVOYDHSA-N
M.W :	425.44	Pubchem ID :	56777151
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.58
TPSA :	155.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.198 mg/ml ; 0.000465 mol/l
Class :	Soluble
Log S (Ali) :	-5.42
Solubility :	0.00163 mg/ml ; 0.00000384 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	3.81 mg/ml ; 0.00895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

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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