(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-(((4-Methoxyphenyl)diphenylmethyl)amino)hexanoic

Introduction

CAS No. :	159857-60-0	MDL No. :	MFCD00270542
Formula :	C41H40N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTYHQVFFQRDJSN-LHEWISCISA-N
M.W :	640.77	Pubchem ID :	11422318
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-(((4-Methoxyphenyl)diphenylmethyl)amino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.22
Num. rotatable bonds :	16
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	187.04
TPSA :	96.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.64
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	7.63
Log Po/w (MLOGP) :	4.84
Log Po/w (SILICOS-IT) :	7.6
Consensus Log Po/w :	6.08

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.8
Solubility :	0.000101 mg/ml ; 0.000000157 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.49
Solubility :	0.0000207 mg/ml ; 0.0000000323 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.56
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 :	5.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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