Fmoc-(Dmb)Gly-OH

Introduction

CAS No. :	166881-42-1	MDL No. :	MFCD08064316
Formula :	C26H25NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIDQSTVPYKMCEY-UHFFFAOYSA-N
M.W :	447.48	Pubchem ID :	10742066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.74
TPSA :	85.3 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00401 mg/ml ; 0.00000895 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000754 mg/ml ; 0.00000168 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.000027 mg/ml ; 0.0000000603 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.92

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

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