H-Cys(Trt)-NH2

Introduction

CAS No. :	166737-85-5	MDL No. :	MFCD22126061
Formula :	C22H22N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHWBGKONMFYEKL-FQEVSTJZSA-N
M.W :	362.49	Pubchem ID :	44432703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.89
TPSA :	94.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0125 mg/ml ; 0.0000345 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.00157 mg/ml ; 0.00000434 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.23
Solubility :	0.0000215 mg/ml ; 0.0000000594 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.64

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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