(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(1H-imidazol-4-yl)propanoic acid

Introduction

CAS No. :	116611-64-4	MDL No. :	MFCD00190885
Formula :	C21H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIRPVCUJLVXZPW-IBGZPJMESA-N
M.W :	377.39	Pubchem ID :	7019075
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(1H-imidazol-4-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	101.8
TPSA :	104.31 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 :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.05 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-4.67
Solubility :	0.00811 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000225 mg/ml ; 0.000000597 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

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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