Fmoc-Cys(pMeOBzl)-OH

Introduction

CAS No. :	141892-41-3	MDL No. :	MFCD00065635
Formula :	C26H25NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IWZGYHFOLFRYPK-DEOSSOPVSA-N
M.W :	463.55	Pubchem ID :	11236605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.55
TPSA :	110.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.42
Solubility :	0.00178 mg/ml ; 0.00000384 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.85
Solubility :	0.0000662 mg/ml ; 0.000000143 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.95
Solubility :	0.0000052 mg/ml ; 0.0000000112 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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