4-(4-Fluoro-2-methoxyphenyl)-N-(3-((S-methylsulfonimidoyl)methyl)phenyl)-1,3,5-triazin-2-amine

Introduction

CAS No. :	1414943-88-6	MDL No. :	MFCD30502894
Formula :	C18H18FN5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACWKGTGIJRCOOM-UHFFFAOYSA-N
M.W :	387.43	Pubchem ID :	71618220
Synonyms :	BAY-1143572 Racemate;Atuveciclib;BAY-1143572	Chemical Name :	4-(4-Fluoro-2-methoxyphenyl)-N-(3-((S-methylsulfonimidoyl)methyl)phenyl)-1,3,5-triazin-2-amine

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.7
TPSA :	109.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00505 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.04
Solubility :	0.000356 mg/ml ; 0.000000918 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000105 mg/ml ; 0.0000000271 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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