946598-34-1|Ethyl 2-(trans-4-((tert-butoxycarbonyl)amino)cyclohexyl)acetate

Introduction

CAS No. :	946598-34-1	MDL No. :	MFCD20491405
Formula :	C15H27NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKBUJPUBSPCDGF-UHFFFAOYSA-N
M.W :	285.38	Pubchem ID :	66626875
Synonyms :		Chemical Name :	Ethyl 2-(trans-4-((tert-butoxycarbonyl)amino)cyclohexyl)acetate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.9
TPSA :	64.63 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.506 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0627 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.344 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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