trans-Methyl 4-((tert-butoxycarbonyl)amino)cyclohexanecarboxylate

Introduction

CAS No. :	146307-51-9	MDL No. :	MFCD17015041
Formula :	C13H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKOQMDUDKCMVFW-UHFFFAOYSA-N
M.W :	257.33	Pubchem ID :	17859336
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.29
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.18 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.231 mg/ml ; 0.000899 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.96 mg/ml ; 0.00762 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

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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