(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-((acetamidomethyl)thio)-3-methylbutanoic acid

Introduction

CAS No. :	201531-77-3	MDL No. :	MFCD00151934
Formula :	C23H26N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJXCJYNKTHOYRD-FQEVSTJZSA-N
M.W :	442.53	Pubchem ID :	46737383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.84
TPSA :	130.03 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0239 mg/ml ; 0.000054 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.78
Solubility :	0.000736 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000326 mg/ml ; 0.000000736 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.62

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

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