(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(1-((benzyloxy)methyl)-1H-imidazol-5-yl)propanoi

Introduction

CAS No. :	84891-19-0	MDL No. :	MFCD00077059
Formula :	C29H27N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJBFCDKGOPEUOF-MHZLTWQESA-N
M.W :	497.54	Pubchem ID :	56777366
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(1-((benzyloxy)methyl)-1H-imidazol-5-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.21
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	137.08
TPSA :	102.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00309 mg/ml ; 0.0000062 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000482 mg/ml ; 0.000000968 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.35
Solubility :	0.00000223 mg/ml ; 0.0000000045 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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