tert-Butyl (trans-4-morpholinocyclohexyl)carbamate

Introduction

CAS No. :	558442-96-9	MDL No. :	MFCD27978480
Formula :	C15H28N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQRDSMIEBGWQHS-UHFFFAOYSA-N
M.W :	284.39	Pubchem ID :	57698131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.4
TPSA :	50.8 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.922 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.681 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.72 mg/ml ; 0.00604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.49

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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