6-(tert-Butyl)-8-fluorophthalazin-1(2H)-one

Introduction

CAS No. :	1242156-59-7	MDL No. :	MFCD23099569
Formula :	C12H13FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQLKXNSVRRFDGE-UHFFFAOYSA-N
M.W :	220.24	Pubchem ID :	59473765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.59
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.151 mg/ml ; 0.000685 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.181 mg/ml ; 0.000821 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00408 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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