N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-d

Introduction

CAS No. :	556813-39-9	MDL No. :	MFCD24369684
Formula :	C20H17Cl2N9O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDFXSHIIGXVOKT-UHFFFAOYSA-N
M.W :	486.31	Pubchem ID :	9957049
Synonyms :	CT 98024	Chemical Name :	N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.1
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	129.03
TPSA :	163.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.00153 mg/ml ; 0.00000315 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.36
Solubility :	0.0000213 mg/ml ; 0.0000000438 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.67
Solubility :	0.00000103 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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