3-((6-(3-Aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenol

Introduction

CAS No. :	601514-19-6	MDL No. :	MFCD09037535
Formula :	C18H14N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPVLEBIVXZSOMQ-UHFFFAOYSA-N
M.W :	318.33	Pubchem ID :	9549289
Synonyms :		Chemical Name :	3-((6-(3-Aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	92.27
TPSA :	97.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.018 mg/ml ; 0.0000565 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.86
Solubility :	0.00441 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.36
Solubility :	0.000139 mg/ml ; 0.000000438 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	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