1761-71-3 4,4-Diaminodicyclohexyl methane

Introduction

CAS No. :	1761-71-3	MDL No. :	MFCD00001496
Formula :	C13H26N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DZIHTWJGPDVSGE-UHFFFAOYSA-N
M.W :	210.36	Pubchem ID :	15660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.79
TPSA :	52.04 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.23 mg/ml ; 0.00583 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.463 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.18 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314-H317-H373-H411	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine