(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)pentanoic acid

Introduction

CAS No. :	252049-05-1	MDL No. :	MFCD01861326
Formula :	C21H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKELUUGCKFRJQM-IBGZPJMESA-N
M.W :	353.41	Pubchem ID :	7009909
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.69
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0128 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00208 mg/ml ; 0.00000589 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00158 mg/ml ; 0.00000446 mol/l
Class :	Moderately 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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