Fmoc-4-Amb-OH

Introduction

CAS No. :	164470-64-8	MDL No. :	MFCD01074693
Formula :	C23H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JRHUROPSUJVMNH-UHFFFAOYSA-N
M.W :	373.40	Pubchem ID :	2756083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.23
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00681 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00158 mg/ml ; 0.00000423 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000171 mg/ml ; 0.0000000457 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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