Fmoc-Gly-OSu

Introduction

CAS No. :	113484-74-5	MDL No. :	MFCD00065651
Formula :	C21H18N2O6	Boiling Point :	No data available
Linear Structure Formula :	C15H11O2C2H3NOONCOCOCH2CH2	InChI Key :	XZJJWLWTGNBBFM-UHFFFAOYSA-N
M.W :	394.38	Pubchem ID :	11246395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.2
TPSA :	102.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.164 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0542 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00178 mg/ml ; 0.00000452 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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