(9H-Fluoren-9-yl)methyl 2-oxoethylcarbamate

Introduction

CAS No. :	156939-62-7	MDL No. :	MFCD11519176
Formula :	C17H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBTMQODRSDEGRZ-UHFFFAOYSA-N
M.W :	281.31	Pubchem ID :	10858926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.79
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.115 mg/ml ; 0.00041 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0643 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.000994 mg/ml ; 0.00000353 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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