871700-22-0|3-Cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	871700-22-0	MDL No. :	MFCD18207184
Formula :	C14H13FIN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MALTZCVPKJAUOE-UHFFFAOYSA-N
M.W :	401.17	Pubchem ID :	59717171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.04
TPSA :	56.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0322 mg/ml ; 0.0000802 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.27
Solubility :	0.215 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.0121 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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