(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-((tert-butoxycarbonyl)(methyl)amino)propanoic ac

Introduction

CAS No. :	446847-80-9	MDL No. :	MFCD31380696
Formula :	C24H28N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUVOWSUKHBRVIE-FQEVSTJZSA-N
M.W :	440.49	Pubchem ID :	12086107
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-((tert-butoxycarbonyl)(methyl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.62
TPSA :	105.17 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 :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0187 mg/ml ; 0.0000425 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00151 mg/ml ; 0.00000343 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.44
Solubility :	0.00161 mg/ml ; 0.00000366 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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