(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-((diphenyl(p-tolyl)methyl)amino)hexanoic acid

Introduction

CAS No. :	198544-94-4	MDL No. :	MFCD26793593
Formula :	C41H40N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPTNAIDIXCOZAJ-KXQOOQHDSA-N
M.W :	624.77	Pubchem ID :	51340501
Synonyms :		Chemical Name :	(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-((diphenyl(p-tolyl)methyl)amino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.22
Num. rotatable bonds :	15
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	185.51
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.88
Log Po/w (XLOGP3) :	6.09
Log Po/w (WLOGP) :	7.93
Log Po/w (MLOGP) :	5.37
Log Po/w (SILICOS-IT) :	8.05
Consensus Log Po/w :	6.47

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.03
Solubility :	0.000058 mg/ml ; 0.0000000928 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.71
Solubility :	0.0000121 mg/ml ; 0.0000000194 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.85
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.42

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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