Fmoc-3-Pal-OH

Introduction

CAS No. :	175453-07-3	MDL No. :	MFCD00144887
Formula :	C23H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQLPMTXRCLXOJO-NRFANRHFSA-N
M.W :	388.42	Pubchem ID :	6957974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.45
TPSA :	88.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0145 mg/ml ; 0.0000373 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00298 mg/ml ; 0.00000768 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.0
Solubility :	0.0000384 mg/ml ; 0.0000000989 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.86

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

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