641569-97-3|Ethyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate

Introduction

CAS No. :	641569-97-3	MDL No. :	MFCD11100712
Formula :	C19H18N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYTLMFJJRMLMIO-UHFFFAOYSA-N
M.W :	334.37	Pubchem ID :	44828737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.16
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.86
TPSA :	77.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0267 mg/ml ; 0.0000799 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.00963 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000209 mg/ml ; 0.0000000624 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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