(2S,4R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-phenylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	1093651-96-7	MDL No. :	MFCD06656464
Formula :	C26H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YABZSVAQRSIEAZ-UUOWRZLLSA-N
M.W :	413.47	Pubchem ID :	2756146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	121.17
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	4.75
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.00154 mg/ml ; 0.00000372 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.00054 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000605 mg/ml ; 0.000000146 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.22

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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