(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3,3-diphenylpropanoic acid

Introduction

CAS No. :	201484-50-6	MDL No. :	MFCD00672337
Formula :	C30H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PENQOTJCVODUQU-NDEPHWFRSA-N
M.W :	463.52	Pubchem ID :	2761488
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3,3-diphenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.13
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	134.15
TPSA :	75.63 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) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	6.1
Log Po/w (WLOGP) :	5.81
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	4.99

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.47
Solubility :	0.000157 mg/ml ; 0.000000339 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.47
Solubility :	0.0000157 mg/ml ; 0.0000000339 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.47
Solubility :	0.000000158 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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