Fmoc-1-Nal-OH

Introduction

CAS No. :	96402-49-2	MDL No. :	MFCD00151914
Formula :	C28H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORWNVJDLEMVDLV-SANMLTNESA-N
M.W :	437.49	Pubchem ID :	2734474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.14
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.16
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	5.89
Log Po/w (WLOGP) :	5.37
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	4.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.23
Solubility :	0.000259 mg/ml ; 0.000000591 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.25
Solubility :	0.0000245 mg/ml ; 0.000000056 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.01
Solubility :	0.00000043 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.18

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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