Fmoc-N-Me-DL-Ala-OH

Introduction

CAS No. :	1362858-88-5	MDL No. :	MFCD18263130
Formula :	C19H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOFHWKQIQLPZTC-UHFFFAOYSA-N
M.W :	325.36	Pubchem ID :	3912665
Synonyms :		Chemical Name :	Fmoc-N-Me-DL-Ala-OH

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.07
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0436 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-4.32
Solubility :	0.0157 mg/ml ; 0.0000482 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00898 mg/ml ; 0.0000276 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:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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