tert-Butyl (2-oxocyclohexyl)carbamate

Introduction

CAS No. :	291533-10-3	MDL No. :	MFCD06411244
Formula :	C11H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GHIGUHHFUUAJJN-UHFFFAOYSA-N
M.W :	213.27	Pubchem ID :	5075026
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.59
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.68 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	0.921 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.46 mg/ml ; 0.00685 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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

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