2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-8-(tert-butoxycarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxyli

Introduction

CAS No. :	849928-23-0	MDL No. :	MFCD07779072
Formula :	C29H34N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URRGFGKYPWMHCY-UHFFFAOYSA-N
M.W :	506.59	Pubchem ID :	49761231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	146.09
TPSA :	96.38 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.93
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.87

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00152 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.23
Solubility :	0.000295 mg/ml ; 0.000000583 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000829 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.15

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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