2-(7-Ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2(1H)-yl)-N-methyl-N-(2-methylbenzo[d]oxazol-6-yl)ace

Introduction

CAS No. :	1628416-28-3	MDL No. :	MFCD32062823
Formula :	C27H23FN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRPSUWYWZUQALB-UHFFFAOYSA-N
M.W :	486.49	Pubchem ID :	86298861
Synonyms :	FDL169	Chemical Name :	2-(7-Ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2(1H)-yl)-N-methyl-N-(2-methylbenzo[d]oxazol-6-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.23
TPSA :	90.46 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 :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	4.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.83
Solubility :	0.000728 mg/ml ; 0.0000015 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.00027 mg/ml ; 0.000000555 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.07
Solubility :	0.00000041 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

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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