(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-methoxyphenyl)propanoic acid

Introduction

CAS No. :	501015-30-1	MDL No. :	MFCD03427976
Formula :	C25H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXOCWIPOYXOZAF-QHCPKHFHSA-N
M.W :	417.45	Pubchem ID :	7023345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.15
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00629 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.00119 mg/ml ; 0.00000284 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.0000139 mg/ml ; 0.0000000332 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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