4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Introduction

CAS No. :	641569-94-0	MDL No. :	MFCD11521324
Formula :	C17H14N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDLZPHLSVKGFSC-UHFFFAOYSA-N
M.W :	306.32	Pubchem ID :	10402880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.73
TPSA :	88.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0659 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0269 mg/ml ; 0.000088 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000236 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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