Fmoc-β-Ala-ol

Introduction

CAS No. :	157887-82-6	MDL No. :	MFCD00409484
Formula :	C18H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNXZNUJDAMSJFZ-UHFFFAOYSA-N
M.W :	297.35	Pubchem ID :	2736488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.56
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.134 mg/ml ; 0.000452 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0723 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000552 mg/ml ; 0.00000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

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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