trans-4-Methoxycyclohexanamine

Introduction

CAS No. :	121588-79-2	MDL No. :	MFCD20278175
Formula :	C7H15NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SDMXLAZIFYYECU-UHFFFAOYSA-N
M.W :	129.20	Pubchem ID :	409910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.44
TPSA :	35.25 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	17.4 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	21.5 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	19.7 mg/ml ; 0.153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P240-P241-P242-P243-P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2733
Hazard Statements:	H226-H302-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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