N-Cyclohexyl-N-methylcyclohexanamine

Introduction

CAS No. :	7560-83-0	MDL No. :	MFCD00014289
Formula :	C13H25N	Boiling Point :	-
Linear Structure Formula :	CH3N(C6H11)2	InChI Key :	GSCCALZHGUWNJW-UHFFFAOYSA-N
M.W :	195.34	Pubchem ID :	24210
Synonyms :		Chemical Name :	N-Cyclohexyl-N-methylcyclohexanamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.27
TPSA :	3.24 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) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	3.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.108 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0663 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.647 mg/ml ; 0.00331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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