(S)-5-Carbamoyl-3-(9H-fluoren-9-ylmethoxycarbonyl-amino)-pentanoic acid

Introduction

CAS No. :	283160-17-8	MDL No. :	MFCD01862847
Formula :	C21H22N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMXKYUGMPJITQT-ZDUSSCGKSA-N
M.W :	382.41	Pubchem ID :	7010013
Synonyms :		Chemical Name :	(S)-5-Carbamoyl-3-(9H-fluoren-9-ylmethoxycarbonyl-amino)-pentanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.5
TPSA :	118.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.364 mg/ml ; 0.000953 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0436 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00208 mg/ml ; 0.00000545 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

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

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