N-Acetyl-S-benzyl-L-cysteine

Introduction

CAS No. :	19542-77-9	MDL No. :	MFCD00038237
Formula :	C12H15NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJUXDERNWYKSIQ-NSHDSACASA-N
M.W :	253.32	Pubchem ID :	107816
Synonyms :		Chemical Name :	N-Acetyl-S-benzyl-L-cysteine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.81
TPSA :	91.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.34 mg/ml ; 0.00922 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.369 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.187 mg/ml ; 0.000738 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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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