N-(3-Chloro-4-(((2-(methylamino)-6-(pyridin-2-yl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonami

Introduction

CAS No. :	1621175-65-2	MDL No. :	MFCD30182283
Formula :	C18H19ClN6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRSZMILOMUPIBJ-UHFFFAOYSA-N
M.W :	418.90	Pubchem ID :	91826086
Synonyms :	GPR39-C3	Chemical Name :	Tc-g-1008

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.64
TPSA :	117.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0367 mg/ml ; 0.0000876 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00916 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.1
Solubility :	0.00000337 mg/ml ; 0.000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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:

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