(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-(tritylthio)propanoic acid

Introduction

CAS No. :	944797-51-7	MDL No. :	MFCD11973909
Formula :	C38H33NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAKOPMQMPUNRGI-DHUJRADRSA-N
M.W :	599.74	Pubchem ID :	69032228
Synonyms :	N-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N-methyl-S-trityl-L-cysteine	Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-(tritylthio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.16
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	175.81
TPSA :	92.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.93
Log Po/w (XLOGP3) :	8.19
Log Po/w (WLOGP) :	7.94
Log Po/w (MLOGP) :	5.67
Log Po/w (SILICOS-IT) :	7.11
Consensus Log Po/w :	6.57

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-8.43
Solubility :	0.00000223 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.98
Solubility :	0.0000000621 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.01
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.5

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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