4-(4-Fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

Introduction

CAS No. :	817194-38-0	MDL No. :	MFCD30533616
Formula :	C19H16FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEAIGWIZTYAQTC-UHFFFAOYSA-N
M.W :	365.36	Pubchem ID :	11233873
Synonyms :	GSK180736	Chemical Name :	4-(4-Fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	105.51
TPSA :	98.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.166 mg/ml ; 0.000455 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.138 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000475 mg/ml ; 0.00000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

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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