Fmoc-D-Ala-OH.H2O

Introduction

CAS No. :	884880-37-9	MDL No. :	MFCD00180722
Formula :	C18H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GAPWKFLOMOFHGO-RFVHGSKJSA-N
M.W :	329.35	Pubchem ID :	53486450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.22
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.109 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0321 mg/ml ; 0.0000976 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00419 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.72

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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