(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-(((allyloxy)carbonyl)amino)pentanoic acid

Introduction

CAS No. :	214750-74-0	MDL No. :	MFCD00798638
Formula :	C24H26N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXLIOYNXBHZZBI-OAQYLSRUSA-N
M.W :	438.47	Pubchem ID :	51340527
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-(((allyloxy)carbonyl)amino)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	118.02
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.023 mg/ml ; 0.0000524 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000625 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000266 mg/ml ; 0.000000607 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.25

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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