Fmoc-β-HoAla-OH

Introduction

CAS No. :	193954-26-6	MDL No. :	MFCD00270346
Formula :	C19H19NO4	Boiling Point :	-
Linear Structure Formula :	C15H11O2NHCH(CH3)CH2COOH	InChI Key :	LYMLSPRRJWJJQD-LBPRGKRZSA-N
M.W :	325.36	Pubchem ID :	5706672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.98
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.073 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0186 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00166 mg/ml ; 0.00000511 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.67

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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