N-(4-(4-Fluorophenyl)-5-formyl-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide

Introduction

CAS No. :	147118-37-4	MDL No. :	MFCD08458342
Formula :	C16H18FN3O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOCOTUDOVSLFOB-UHFFFAOYSA-N
M.W :	351.40	Pubchem ID :	10473133
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.56
TPSA :	88.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.152 mg/ml ; 0.000434 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0968 mg/ml ; 0.000275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00214 mg/ml ; 0.00000608 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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

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