(S)-2,4-Bis((((9H-fluoren-9-yl)methoxy)carbonyl)amino)butanoic acid

Introduction

CAS No. :	201473-83-8	MDL No. :	MFCD00237004
Formula :	C34H30N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALZDIZDLDRWFAC-HKBQPEDESA-N
M.W :	562.61	Pubchem ID :	46737279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.21
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	156.84
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	5.88
Log Po/w (WLOGP) :	5.91
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	5.19
Consensus Log Po/w :	4.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.6
Solubility :	0.000142 mg/ml ; 0.000000253 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.05
Solubility :	0.00000506 mg/ml ; 0.000000009 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.3
Solubility :	0.0000000281 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.0

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

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