Z-Cys(Bzl)-OH

Introduction

CAS No. :	3257-18-9	MDL No. :	MFCD00004785
Formula :	C18H19NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATPNWHGYKFXQNF-INIZCTEOSA-N
M.W :	345.41	Pubchem ID :	98775
Synonyms :		Chemical Name :	Z-Cys(Bzl)-OH

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.77
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0668 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-5.0
Solubility :	0.00344 mg/ml ; 0.00000996 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00149 mg/ml ; 0.00000431 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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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