4,4'-(Propane-2,2-diyl)bis(2-aminophenol)

Introduction

CAS No. :	1220-78-6	MDL No. :	MFCD00437413
Formula :	C15H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UHIDYCYNRPVZCK-UHFFFAOYSA-N
M.W :	258.32	Pubchem ID :	223319
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	4.0
Molar Refractivity :	78.25
TPSA :	92.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0924 mg/ml ; 0.000358 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0147 mg/ml ; 0.0000571 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0346 mg/ml ; 0.000134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	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