Bis(4-(2,4,4-trimethylpentan-2-yl)phenyl)amine

Introduction

CAS No. :	15721-78-5	MDL No. :	MFCD00345316
Formula :	C28H43N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	393.65	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.57
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.46
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	10.27
Log Po/w (WLOGP) :	8.86
Log Po/w (MLOGP) :	7.0
Log Po/w (SILICOS-IT) :	7.93
Consensus Log Po/w :	7.82

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.53
Solubility :	0.00000116 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.46
Solubility :	0.0000000136 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.77
Solubility :	0.000000067 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.15

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:

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