3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-phenylpropanoic acid

Introduction

CAS No. :	180181-93-5	MDL No. :	MFCD01863192
Formula :	C24H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTSLRPMRTOVHAB-UHFFFAOYSA-N
M.W :	387.43	Pubchem ID :	2759204
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.66
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00699 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00164 mg/ml ; 0.00000423 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.38
Solubility :	0.0000162 mg/ml ; 0.0000000419 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.83

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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