HPGDS inhibitor 1

Introduction

CAS No. :	1033836-12-2	MDL No. :	MFCD18206776
Formula :	C19H19F4N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	381.37	Pubchem ID :	-
Synonyms :	Prostaglandin D Synthase (hematopoietic-type) Inhibitor I;H-PGDS Inhibitor I;MDK36122

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.36
TPSA :	45.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	4.94
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.015 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0221 mg/ml ; 0.000058 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.000109 mg/ml ; 0.000000286 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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