Fmoc-Cys(Acm)-OH

Introduction

CAS No. :	86060-81-3	MDL No. :	MFCD00038769
Formula :	C21H22N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSMYOORPUGPKAP-IBGZPJMESA-N
M.W :	414.47	Pubchem ID :	128799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	110.19
TPSA :	130.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0785 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-5.14
Solubility :	0.00303 mg/ml ; 0.00000732 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000752 mg/ml ; 0.00000182 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.45

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

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