3-((4-(2-((3-Chlorophenyl)amino)pyrimidin-4-yl)pyridin-2-yl)amino)propan-1-ol

Introduction

CAS No. :	164658-13-3	MDL No. :	MFCD00938945
Formula :	C18H18ClN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYNDTACKOAXKBJ-UHFFFAOYSA-N
M.W :	355.82	Pubchem ID :	644215
Synonyms :		Chemical Name :	3-((4-(2-((3-Chlorophenyl)amino)pyrimidin-4-yl)pyridin-2-yl)amino)propan-1-ol

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	99.9
TPSA :	82.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0104 mg/ml ; 0.0000291 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00188 mg/ml ; 0.00000527 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.63
Solubility :	0.00000836 mg/ml ; 0.0000000235 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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