Fmoc-2-Abz-OH

Introduction

CAS No. :	150256-42-1	MDL No. :	MFCD00235883
Formula :	C22H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CNAVPEPPAVHHKN-UHFFFAOYSA-N
M.W :	359.37	Pubchem ID :	978386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.96
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00273 mg/ml ; 0.00000758 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000354 mg/ml ; 0.000000986 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.95
Solubility :	0.0000407 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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