tert-Butyl (3-oxocyclohexyl)carbamate

Introduction

CAS No. :	885280-38-6	MDL No. :	MFCD03790905
Formula :	C11H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGDCXKATFLOEHF-UHFFFAOYSA-N
M.W :	213.27	Pubchem ID :	44228975
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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	5.01 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.57 mg/ml ; 0.0121 mol/l
Class :	Very 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 :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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