Fmoc-Sec(Mob)-OH

Introduction

CAS No. :	150308-80-8	MDL No. :	MFCD03788170
Formula :	C26H25NO5Se	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCPAYIZRJRMXBI-DEOSSOPVSA-N
M.W :	510.44	Pubchem ID :	10391603
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 :	126.71
TPSA :	84.86 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.81
Solubility :	0.000784 mg/ml ; 0.00000154 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.49
Solubility :	0.000165 mg/ml ; 0.000000323 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.06
Solubility :	0.00000445 mg/ml ; 0.0000000087 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.69

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352-P304+P340+P311-P314-P332+P313-P391-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H331-H315-H335-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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