Fmoc-Met(O)-OH

Introduction

CAS No. :	76265-70-8	MDL No. :	MFCD00077064
Formula :	C20H21NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEHRSUBRZOGRSW-HSYKDVHTSA-N
M.W :	387.45	Pubchem ID :	7408215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.06
TPSA :	111.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.183 mg/ml ; 0.000473 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0293 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.000826 mg/ml ; 0.00000213 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.36

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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