(1R,2R)-N1,N2-Dibenzylcyclohexane-1,2-diamine

Introduction

CAS No. :	143443-23-6	MDL No. :	MFCD29919494
Formula :	C20H26N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SJBYIGXWWGSEES-WOJBJXKFSA-N
M.W :	294.43	Pubchem ID :	11140957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.03
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0296 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0383 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.02
Solubility :	0.0000279 mg/ml ; 0.0000000946 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
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