Ethyl 2-(trans-4-aminocyclohexyl)acetate

Introduction

CAS No. :	76308-28-6	MDL No. :	MFCD01333995
Formula :	C10H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBVCDGKSVSHGFL-UHFFFAOYSA-N
M.W :	185.26	Pubchem ID :	3573480
Synonyms :		Chemical Name :	Ethyl 2-(trans-4-aminocyclohexyl)acetate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.06
TPSA :	52.32 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	8.19 mg/ml ; 0.0442 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	3.8 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	4.51 mg/ml ; 0.0243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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

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